3D structure for 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE (DB07457)

2398
  -OEChem-10051721023D

49 53  0     0  0  0  0  0  0999 V2000
   -0.2544    4.1205   -0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.7523   -1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.5999   -0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    3.2735   -0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -2.3924   -1.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -3.0044   -2.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    1.2845   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.9840    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5575    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    1.7569   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    1.0375   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    0.2398   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    1.0604   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -0.3534   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -1.2399   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    3.2016   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.2592    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    1.0352    2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.1780    2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    2.0345   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.5314   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -1.0799   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -1.5955   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    0.6585    3.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    0.2368    3.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -1.1182    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -3.6744    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.2527    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -3.5102    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.1350   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    0.5042   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.8682   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -1.8585   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.4701   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    1.3626    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1555    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    4.1405   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.7853   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -0.9813   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.3973   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    0.6957    4.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.0522    4.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -3.1503   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.1453    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -4.6537   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577   -2.1499    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -4.3780    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -3.2133   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -3.1933   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  2  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 21 27  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)

> <INCHI_KEY>
APYXQTXFRIDSGE-UHFFFAOYSA-N

> <FORMULA>
C23H20N4O2

> <MOLECULAR_WEIGHT>
384.4305

> <EXACT_MASS>
384.158625904

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971810140141862

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76812618218202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
1.465675802412741

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044662625241457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613867461918502

> <JCHEM_PKA_STRONGEST_BASIC>
10.406606212035284

> <JCHEM_POLAR_SURFACE_AREA>
92.91

> <JCHEM_REFRACTIVITY>
112.14050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-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-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE (DB07457)

Structure for 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE (DB07457)