3D structure for 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE (DB07024)

15942652
  -OEChem-10051720553D

45 48  0     1  0  0  0  0  0999 V2000
   -2.2422    2.5970   -0.9987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    2.7919   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    2.1803   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.1949    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -3.2385   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -4.2179   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.7155    2.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    1.5666   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.6113    0.4196 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294    2.3609    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    4.0670   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    3.8233    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.1844    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.7163    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -0.2854    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -2.0806    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -1.6524    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -2.5552    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -3.0089   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -1.0633   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -2.3998   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -2.1500    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.3751   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -0.1501    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.0528   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    0.5023    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    0.7052   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.9298   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.0238    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    2.2203    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    4.1611   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    4.9407   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    4.5019    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    3.9836    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.4108    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -3.6186    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -3.1592    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -1.5088    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970   -2.1717   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.4798    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.1144   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.7182   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    1.0358   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927    0.8425    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    1.9570    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 44  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3

> <INCHI_KEY>
CEXBEGBNDJVZPK-UHFFFAOYSA-N

> <FORMULA>
C19H17NO7S

> <MOLECULAR_WEIGHT>
403.406

> <EXACT_MASS>
403.072572593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.044707653694568576

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55011055164903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1lambda6,2-thiazolidine-1,1-dione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.2642907579999998

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.919082676034204

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.403862899445043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.825850136842702

> <JCHEM_POLAR_SURFACE_AREA>
124.37

> <JCHEM_REFRACTIVITY>
102.54169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 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 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE (DB07024)

Structure for 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE (DB07024)