3D structure for 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol (DB08443)

11160307
  -OEChem-10051721203D

25 26  0     0  0  0  0  0  0999 V2000
   -0.5550   -2.3936   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.4057   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.0337   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.0201    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.0133   -0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.0065   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.0152   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.2059   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.2101   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.2147    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.2011    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    0.0028    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -0.0172   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.0113    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.0062    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -0.0192    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.1630    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.1347    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.0097    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.0287   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.0087    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136   -0.0337    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -2.2461   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    3.1260   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.9423    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H

> <INCHI_KEY>
RYGSNHBTZDYVSS-UHFFFAOYSA-N

> <FORMULA>
C11H9NO4

> <MOLECULAR_WEIGHT>
219.1935

> <EXACT_MASS>
219.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20604026931075048

> <JCHEM_AVERAGE_POLARIZABILITY>
20.804834067189958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-pyrrole-1-carbonyl)benzene-1,3,5-triol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3164175113333334

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.905312592549341

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.651446194953299

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2532266074882

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
56.700300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 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-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol (DB08443)

Structure for 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol (DB08443)