3D structure for 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID (DB08402)

5289162
  -OEChem-10051721203D

38 40  0     0  0  0  0  0  0999 V2000
   -3.6353   -2.8124    1.2177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9516    0.3653    0.7458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.3456   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -1.8338   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    3.0895    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    2.8822    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.2238   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.6990    0.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -0.1565   -0.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.2713   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.3613   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.7944   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.3868   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    0.3216   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.7690   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -0.5354   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -0.7843   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.3943    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    0.6025   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    2.4901    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -1.1153    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    0.8815   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    0.0226    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.1958   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -1.2184    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -0.6926    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -1.2429    1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -1.6747   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    1.0253    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    2.2317   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -1.6013   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347    1.2804   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499   -1.7842    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689    1.7709   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    3.8477    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.6280    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1083   -0.6668    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147   -1.6661    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08402

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC(OC2=NC=CC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

> <INCHI_KEY>
VNDRRWBKNSHALL-UHFFFAOYSA-N

> <FORMULA>
C18H11Cl2N3O4

> <MOLECULAR_WEIGHT>
404.204

> <EXACT_MASS>
403.012661269

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998113670818451

> <JCHEM_AVERAGE_POLARIZABILITY>
37.664356668161396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.836365727333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.394044568778556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2758493972396487

> <JCHEM_PKA_STRONGEST_BASIC>
0.9713993969127046

> <JCHEM_POLAR_SURFACE_AREA>
101.41000000000001

> <JCHEM_REFRACTIVITY>
101.30839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-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 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID (DB08402)

Structure for 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID (DB08402)