3D structure for METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE (DB08464)

11373270
  -OEChem-10051721213D

46 47  0     0  0  0  0  0  0999 V2000
    3.3990   -3.2620    0.2329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    2.3055   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.3497   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -2.4318   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    2.2409   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    2.3752   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001    0.2131    0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    2.3801    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -2.2649    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.1134   -0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.8448    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.5689    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.9528   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.7516    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.6182    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.2670   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    1.0228    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -1.3469   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -0.0264   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.0213   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.8574    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    1.2212   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -1.1913   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -1.1164    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    1.2960    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    0.1272    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    3.3226   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635    0.2619   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -0.0714    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.7486    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.7546   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -0.0348   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    0.7634   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    0.1939   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -2.1838   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    2.2656    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    2.9351    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -1.9630   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    2.2092   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    3.1206   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    3.4167   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    4.2537   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -3.0294    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6539   -0.6421   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.3204   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5516    1.1493   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 43  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  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 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(CCC(=O)NC2=C(O)C=C(OC)C(O)=C2)C(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)

> <INCHI_KEY>
GUVWEHNRWHNDRF-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO8

> <MOLECULAR_WEIGHT>
411.79

> <EXACT_MASS>
411.072094264

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48723676449466413

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27626907759735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-2-{2-[(2,5-dihydroxy-4-methoxyphenyl)carbamoyl]ethyl}-4,6-dihydroxybenzoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.3754537559999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.092936433043548

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038264115361366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096916278863306

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
101.4608

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-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 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE (DB08464)

Structure for METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE (DB08464)