3D structure for 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID (DB07977)

15942658
  -OEChem-10051721123D

40 42  0     0  0  0  0  0  0999 V2000
    7.4822   -0.0444    0.1884 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -1.2010    1.2203 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    3.0628   -0.8536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868   -1.1338    1.5117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.9892    0.4241 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271   -1.2000   -0.0718 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -1.3178   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -1.3733    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -2.6870   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -2.1678   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.9039    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    0.9824   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    1.0096   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.9301    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -0.1151    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    2.0536   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -0.1413    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    2.0275   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -0.1819   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    2.2280   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    0.1041    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.1552   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -0.2108    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    2.2548   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    1.0631   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223   -0.6668   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.2085    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.2512    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -1.8507   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7088   -1.6436    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.9585    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    2.9159   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.1490   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    3.1784   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.8145    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306    3.2027   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    1.0990   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.9415    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    1.9799    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -3.4925   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  2  0  0  0  0
  9 29  1  0  0  0  0
  9 40  1  0  0  0  0
 10 29  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07977

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C=CS1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC(OC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)

> <INCHI_KEY>
CGNHUSCKOHDSMR-UHFFFAOYSA-N

> <FORMULA>
C19H10F5NO4S

> <MOLECULAR_WEIGHT>
443.344

> <EXACT_MASS>
443.025069528

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998535452526992

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46127535027834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,5-difluoro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]carbamoyl}thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.999335723666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.06441141999205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1683165830538975

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8241245509373

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
94.37689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID (DB07977)

Structure for 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID (DB07977)