3D structure for 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID (DB07975)

10342449
  -OEChem-10051721123D

44 46  0     0  0  0  0  0  0999 V2000
   -1.7537    2.0753   -0.8122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.2668    0.6660 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -1.2374    1.5294 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076   -1.9458    0.3459 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -2.6107   -0.1722 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    0.8355   -1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    1.0485    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    1.7367    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -0.4490   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.4852   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -2.3696   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -1.8959   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9304   -1.1308    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -0.6447   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -0.2262    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -0.0149   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    0.9529    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.1003   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    0.6522   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.1877   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0207    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.0454   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    1.5669   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.6415    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.0968   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    2.3731    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    0.4758   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    2.7522    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    1.8035   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -1.5632    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052   -2.8477   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -3.1128    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -2.6501   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -1.6726   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744   -0.6757   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451   -1.3996    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.3244    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.5752   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -1.3787    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706    1.8341    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -0.9367   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    3.1400    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    3.7844    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    2.1044   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  2  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07975

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(CCC1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC=CC(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
VTGXLCZUWFYELR-UHFFFAOYSA-N

> <FORMULA>
C20H14F5NO4

> <MOLECULAR_WEIGHT>
427.3215

> <EXACT_MASS>
427.084298966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000121376115773

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0582231758629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.529072128333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.714036573741184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8560257907335034

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5492261858149625

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
93.03659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 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 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID (DB07975)

Structure for 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID (DB07975)