3D structure for (5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid (DB01765)

447682
  -OEChem-10051719413D

34 37  0     0  0  0  0  0  0999 V2000
   -2.2309    3.2173    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.8553   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.6448   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.4412    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    1.9569    0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.7146    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.4006    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.5072    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.9958    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3938    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.8751   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.3481    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.8655   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    2.1148    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.8590    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -1.5316   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.9928   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -3.7014   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -3.2100    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -1.4071   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.1501   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    1.9423   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.7741    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.8489    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    2.1782    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -3.2940   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.4788    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -2.5356    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.9642   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -4.7505   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -3.8730    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -2.2990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -0.0614   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    3.2335   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 22  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=C2NC(=O)C3=CC=CC=C3N2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)

> <INCHI_KEY>
INSBKYCYLCEBOD-UHFFFAOYSA-N

> <FORMULA>
C17H12N2O3

> <MOLECULAR_WEIGHT>
292.2888

> <EXACT_MASS>
292.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985160892016658

> <JCHEM_AVERAGE_POLARIZABILITY>
29.918254383240033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.799320610999999

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.301906284253512

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.172054191247436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133214889634127

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
92.17450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid (DB01765)

Structure for (5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid (DB01765)