3D structure for 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID (DB07588)

11326613
  -OEChem-10051721053D

44 48  0     0  0  0  0  0  0999 V2000
    2.4726   -4.1483   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -4.1263   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -2.2611   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -2.2313   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -3.1071   -0.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.3057    2.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    1.3270    2.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -1.1497    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.1459    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.0566    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.0434    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -2.3765   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.3671   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.9908   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.0063   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    1.8317    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865    1.8536    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    0.1643    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.1793    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.3050   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.3201   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    2.9759    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    3.0035    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -2.8732   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.8524   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    2.4463   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    2.4671   -1.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    3.2676   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    3.2945   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -4.0478   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.3856    2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.3720    2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    1.7051    2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    1.7302    2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.6734   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    0.6837   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    3.6158    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    3.6483    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.6929   -2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.7132   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    4.1491   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    4.1803   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -4.4629   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -4.4327   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 43  1  0  0  0  0
  2 25  1  0  0  0  0
  2 44  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  0  0  0  0
 22 28  1  0  0  0  0
 22 37  1  0  0  0  0
 23 29  1  0  0  0  0
 23 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 29  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C2=CNC3=CC=CC=C23)C(=C(N1)C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)

> <INCHI_KEY>
FZDVNXHYGMEEDT-UHFFFAOYSA-N

> <FORMULA>
C22H15N3O4

> <MOLECULAR_WEIGHT>
385.3722

> <EXACT_MASS>
385.106255983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990410063636952

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57711863839544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.7002727019999995

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.901886470672916

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.209221833021614

> <JCHEM_POLAR_SURFACE_AREA>
121.97

> <JCHEM_REFRACTIVITY>
107.5296

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 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 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID (DB07588)

Structure for 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID (DB07588)