3D structure for 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one (DB08703)

25203955
  -OEChem-10051721253D

56 61  0     0  0  0  0  0  0999 V2000
   -5.9911    0.4744   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -3.4280    0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    4.9220    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    1.2945   -0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -4.0312    0.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    0.5730   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    0.3803   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.5657   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.8766   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    1.9542   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.8005    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -1.9414    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    2.0111    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.6956   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.3292   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.6725   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.9301    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    2.7209   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -3.1534    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -3.3397    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.2562   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.5587    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    1.1873   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738    1.2209   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    3.5381    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.2221   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.9909   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -1.0257    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    0.3444   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058    0.7352    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948    2.1364    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815   -0.3245    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.7027    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    2.2287   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    3.0017    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    1.8621    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    2.9783   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    2.9935   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -3.7790    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -2.1965   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -2.6308    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    2.1562    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2850   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.2652    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    3.3868    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -1.7372   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1124   -1.6909    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.7386   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    0.6799    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    5.4035    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653    2.2407   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    2.3708    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    2.8862    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4738   -0.3302   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535   -0.1578    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315   -1.3221    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  1  0  0  0  0
  3 50  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 27  2  0  0  0  0
 21 40  1  0  0  0  0
 22 28  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 29  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

> <INCHI_KEY>
FGKKIHITEICGMN-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O3

> <MOLECULAR_WEIGHT>
424.4911

> <EXACT_MASS>
424.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9805303307036307e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
48.25585922875888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaen-14-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.593111158

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.449383273438285

> <JCHEM_PKA_STRONGEST_BASIC>
0.4791015344210986

> <JCHEM_POLAR_SURFACE_AREA>
63.81999999999999

> <JCHEM_REFRACTIVITY>
126.3277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-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 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one (DB08703)

Structure for 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one (DB08703)