3D structure for 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID (DB04643)

5326885
  -OEChem-10051720393D

43 44  0     0  0  0  0  0  0999 V2000
   -0.5494   -3.3441   -0.4737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    1.7932   -1.9142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -1.4265    1.0495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -0.7198   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9707    1.5108    1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6813   -0.6023    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    1.7601   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    2.3479    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.5527   -0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.2302   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.1223   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    0.3549   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472    0.9924    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -0.6877   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.6215   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.8788   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    0.5364   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -1.8457   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    0.5695   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2407    0.5204    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.5093    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.5944   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    1.1242    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629    0.7545   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -0.3340    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    0.1565   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220   -0.9322    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -0.6869    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -0.5267   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220   -0.9672    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.1582   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    0.7468    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370    1.8277   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    1.3471    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.8277   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    1.4854   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.5589   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.4490   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -0.7647    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.5314    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3313    0.3465   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.5863    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8771    1.2119    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  2  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCOC1=CC=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)

> <INCHI_KEY>
FYQVFMLCZJZZEM-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl3N2O5

> <MOLECULAR_WEIGHT>
445.681

> <EXACT_MASS>
444.004654721

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0007787787293634

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62999413568097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-chloro-4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}phenoxy)butanoic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.378313406666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.907876036808839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.659160805643501

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844632183608957

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
106.25069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-04 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 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID (DB04643)

Structure for 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID (DB04643)