3D structure for 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid (DB04583)

5287459
  -OEChem-10051720383D

39 41  0     0  0  0  0  0  0999 V2000
    5.5380   -2.3043   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    2.4825   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -3.6047   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    3.6307    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.0106    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -0.0119    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -0.0084    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    1.0358    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.0559   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.1954    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -1.2205    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    1.0369    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.0548   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.0076   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    1.1943    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -1.2216    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.0142    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -0.6116    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    0.5973   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    2.4531    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060   -0.6106    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.5983   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1025   -0.0058   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.8535    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.8753   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    2.1186   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -2.1744    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    1.8562    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -1.8737   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    0.0046    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -1.0876    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    1.0727   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9499   -1.0808    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    1.0692   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1886   -0.0050   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    3.7054    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    4.5211   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -3.1595   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LAZPCGBRHLARSI-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)

> <INCHI_KEY>
LAZPCGBRHLARSI-UHFFFAOYSA-N

> <FORMULA>
C20H15NO3

> <MOLECULAR_WEIGHT>
317.338

> <EXACT_MASS>
317.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993579236228072

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67109087868452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[1,1'-biphenyl]-4-yl}-5-carbamoylbenzoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.7759197423333335

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.599550408633172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8078912252683534

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5127935837318268

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
92.66499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid (DB04583)

Structure for 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid (DB04583)