3D structure for N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA (DB07968)

9547901
  -OEChem-10051721123D

35 36  0     0  0  0  0  0  0999 V2000
   -3.8099   -1.7715   -2.0582 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    1.6636    0.2948 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    2.6352   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -2.2471    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -1.9817    0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -2.3538    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.2857    0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.3227    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.2443    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.4207   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.9878    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.4091    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    1.3639   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.0446    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.1313    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -0.7917    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.1152    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -0.6353   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    0.5172    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    0.0646   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    1.2172    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    0.9909    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    3.1259   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -1.9347    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.2148    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    2.2758   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    0.0937    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.6841    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.7027    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -0.0995   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432    1.9376    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    2.4288   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    3.2941   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    4.0798   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -2.9550    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(O)C=C1NC(=O)NC(=O)C1=CC=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)

> <INCHI_KEY>
RFOBTYLRURSVJE-UHFFFAOYSA-N

> <FORMULA>
C15H12ClFN2O4

> <MOLECULAR_WEIGHT>
338.718

> <EXACT_MASS>
338.046962794

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004495482312203263

> <JCHEM_AVERAGE_POLARIZABILITY>
31.122842460145364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0057034189999996

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.129806680958213

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474680372499487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856286040865798

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
83.29939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 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 N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA (DB07968)

Structure for N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA (DB07968)