3D structure for 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE (DB08091)

5326868
  -OEChem-10051721143D

58 62  0     0  0  0  0  0  0999 V2000
    3.9264   -4.1857    0.2760 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    2.3897    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    0.0496   -1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    0.4428   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987   -1.4599    0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -1.8438    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    2.6509    1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209    0.1563   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.5102    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056    1.4561   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    2.7377    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    0.1557   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -0.7236   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.5730   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    1.3667   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -1.7283    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    2.6644   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737   -0.3234   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.7614   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -0.2603   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -1.8004    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -1.2809   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -1.8991    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.7730    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -2.7896    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6604   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -0.9488   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.5998   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -2.9125    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    2.1720    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    3.1440   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    2.1889    2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    3.1176    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -0.5116   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050   -0.3254    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400    1.1437    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    1.7996    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    1.2612   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    1.9045   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930    3.4916    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    3.1934   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805    1.5101   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.2198   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    3.5184   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    2.8339   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.0413   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.0230   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -2.0211    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.7711   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -2.1776    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739   -3.5435    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -3.5946    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -2.6071    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -3.4238   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.7941    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    3.5279   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    1.8196    3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    3.4808    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 27  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 48  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  6 53  1  0  0  0  0
  7 32  2  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2NC=C(CCC3=CC=NC=C3)C2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

> <INCHI_KEY>
HIUFYIOMUILESI-UHFFFAOYSA-N

> <FORMULA>
C26H25FN4O2

> <MOLECULAR_WEIGHT>
444.5007

> <EXACT_MASS>
444.196154269

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04483636547318084

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1278370837604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.514828223

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.631110551196734

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.806490015188377

> <JCHEM_PKA_STRONGEST_BASIC>
5.671552777900606

> <JCHEM_POLAR_SURFACE_AREA>
70.25

> <JCHEM_REFRACTIVITY>
128.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-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-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE (DB08091)

Structure for 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE (DB08091)