3D structure for 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid (DB07395)

16070039
  -OEChem-10051721013D

37 38  0     0  0  0  0  0  0999 V2000
   -4.7798   -2.5545   -1.6805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356    2.3924    1.3836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    1.5836   -0.3701 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    2.6108    1.1394 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    3.7594   -0.2145 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.5085   -0.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.7240   -0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -2.4646    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -2.6115    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   -2.2296    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -0.1332   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -0.3752   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.7818    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.5170   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    0.5349   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -1.7256    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -0.8305   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.3781   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -1.8824    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -0.6735    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.3218    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -1.4568    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -1.1006   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.4920    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984   -0.3333   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767    1.2594    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -0.9944   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638    0.8466   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.8965   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.5868    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    1.1979   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    0.5302   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -2.8396    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.1749   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.8222    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -0.6405   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -2.3297    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 27  1  0  0  0  0
 10 37  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 28  1  0  0  0  0
 25 36  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

> <INCHI_KEY>
NWQGDIBCFLDHDO-UHFFFAOYSA-N

> <FORMULA>
C16H8ClF5N2O5

> <MOLECULAR_WEIGHT>
438.69

> <EXACT_MASS>
438.004190108

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000678028278924

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23495144186065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-chloro-4,5-difluorobenzoyl)carbamoyl]amino}-3-(trifluoromethoxy)benzoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.698336437

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.829066603324703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9045617566163613

> <JCHEM_PKA_STRONGEST_BASIC>
-5.32720031265711

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
85.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-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 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid (DB07395)

Structure for 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid (DB07395)