3D structure for 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID (DB07978)

46937112
  -OEChem-10051721123D

42 44  0     0  0  0  0  0  0999 V2000
    1.2758   -0.3045    2.2109 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.9516   -1.9762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.3607    2.1569 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.8923   -2.0241 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -0.6509   -1.3703 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -2.7532   -0.7949 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -1.2138    0.5735 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -1.2255    1.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -1.4724    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708   -2.4091   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514   -2.5718   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.7347    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    0.0848    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3589    0.0175   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248   -0.6721   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.8232    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.7638    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.8543    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.2949    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    1.2840    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.2159    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.2355    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    1.3817   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.2057    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    1.3518   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -0.3382    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    2.0763    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -0.3088    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -1.9690   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    2.1058    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.9132    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -1.5053   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1208   -0.5671    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953    0.2438   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    2.0797    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717    2.0632    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    1.3886   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.2993    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    3.0179    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    3.0577    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.9825    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -3.2840   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  1  0  0  0  0
  8 21  2  0  0  0  0
  9 28  1  0  0  0  0
  9 32  1  0  0  0  0
 10 29  1  0  0  0  0
 10 42  1  0  0  0  0
 11 29  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 27 30  2  0  0  0  0
 27 39  1  0  0  0  0
 28 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07978

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C=CC1)C(=O)NC1=C(F)C(F)=C(C(F)=C1F)C1=CC(OC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)

> <INCHI_KEY>
ULMUPVXFUDHRGH-UHFFFAOYSA-N

> <FORMULA>
C20H10F7NO4

> <MOLECULAR_WEIGHT>
461.2865

> <EXACT_MASS>
461.049805248

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0098759783644549

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6622548707289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]carbamoyl}cyclopenta-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.452554344333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.000187146594982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3188098945196858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6058042390532525

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
94.58600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 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-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID (DB07978)

Structure for 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID (DB07978)