Showing metabocard for Benzamide (MMDBc0049928)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:28 UTC
Update Date2024-10-17 02:30:48 UTC
Metabolite IDMMDBc0049928
Metabolite Identification
Common NameBenzamide
DescriptionBenzamide is an intermediate in the Benzoate degradation via CoA ligation. Benzamides are a class of chemical compounds derived from Benzamid, the carbonic acid amide of benzoic acid. In psychiatry some substituted benzamides are therapeutically used as neuroleptics and/or antipsychotics (wikipedia).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91fcb0ad48>


  Mrv0541 02231219562D          

  9  9  0  0  0  0            999 V2000
   11.9575   -2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -2.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91fcb0ad48>

HMDB0004461
     RDKit          3D
Benzamide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7964   -0.3154    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.5566    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.5903    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.2969    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.1247    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.8525    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2898   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.1457   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8479   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -1.3503    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.0571    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.0179    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.5408    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.4810   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -2.0370   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.5698   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91fcb0ad48>


  Mrv0541 02231219562D          

  9  9  0  0  0  0            999 V2000
   11.9575   -2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -2.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049928

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

> <INCHI_KEY>
KXDAEFPNCMNJSK-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.38029881491579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8238861103333335

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.561712990542674

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2412468419680267

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
35.136399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f91fcb0ad48>

HMDB0004461
     RDKit          3D
Benzamide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7964   -0.3154    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.5566    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.5903    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.2969    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.1247    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.8525    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2898   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.1457   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8479   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -1.3503    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.0571    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.0179    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.5408    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.4810   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -2.0370   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.5698   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for #<Metabolite:0x00007f91fcb0ad48>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      22.321  -4.907   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      24.988  -4.907   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      23.654  -5.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.654  -7.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.988  -7.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.321  -7.987   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.988  -9.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.321  -9.527   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.654 -10.297   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f91fcb0ad48>

COMPND    HMDB0004461
HETATM    1  N1  UNL     1      -2.796  -0.315   0.267  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.737   0.557   0.619  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.022   1.590   1.268  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.355   0.297   0.260  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.693   1.125   0.588  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.000   0.852   0.232  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.262  -0.290  -0.477  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.236  -1.146  -0.825  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.079  -0.848  -0.453  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.664  -1.350   0.102  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.774   0.057   0.156  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.511   2.018   1.139  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.780   1.541   0.519  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.298  -0.481  -0.744  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.466  -2.037  -1.382  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.820  -1.570  -0.765  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   16
END
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SMILES for #<Metabolite:0x00007f91fcb0ad48>

NC(=O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f91fcb0ad48>

InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
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Synonyms
ValueSource
BenzenecarboxamideChEBI
Benzoic acid amideChEBI
BenzoylamideChEBI
PHC(=O)NH2ChEBI
PHC(O)NH2ChEBI
PhenylcarboxamideChEBI
PhenylcarboxyamideChEBI
Benzoate amideGenerator
Amid kyseliny benzooveHMDB
Benzamide (acd/name 4.0)HMDB
BenzoateHMDB
Benzoic acidHMDB
Phenyl carboxyamideHMDB
TiganHMDB
Trimethobenzamide hydrochlorideHMDB
Molecular FormulaC7H7NO
Average Mass121.1366
Monoisotopic Mass121.052763851
IUPAC Namebenzamide
Traditional Namebenzamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChI KeyKXDAEFPNCMNJSK-UHFFFAOYSA-N