3D structure for 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE (DB08730)

5326869
  -OEChem-10051721263D

58 62  0     0  0  0  0  0  0999 V2000
   -3.8455   -4.1916    0.4501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    2.5036   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.0552   -1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    0.4120   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.2697   -1.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -1.8157    0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.3299    1.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    1.7775    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    0.3121   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    2.5479    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077    1.1603   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6349   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -0.5946   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.4276   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.5904    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    2.6912   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -0.0802   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -0.6799   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -1.2274   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -0.2758   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.7336    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.2873   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.9175    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -2.6434    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -2.7013    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    2.5646    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.9481   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -2.6028    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -2.9216    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    2.9223   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.0920    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    2.7866    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.9938    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    2.2834   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    1.7758    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -0.7198   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    0.6771   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227    3.5977    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373    2.1453    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0578    1.1832   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7875    0.7491    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    1.6032   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.1784   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    3.5379   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    2.9488   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.5116   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.0755   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9752   -1.7483    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    0.7477   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -2.1843    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -3.4042    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -3.5181    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -2.5834    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -3.4218    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.2910   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    1.8123    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    3.0475    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.6303    3.1929 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 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  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 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  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>
DB08730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2C=CN(CCC3=CC=NC=C3)C2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)

> <INCHI_KEY>
CPFBZMFUCGHBAP-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>
0.032676556297148183

> <JCHEM_AVERAGE_POLARIZABILITY>
48.053025638809636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.2152759190000015

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833822976506132

> <JCHEM_PKA_STRONGEST_BASIC>
5.528664767525029

> <JCHEM_POLAR_SURFACE_AREA>
59.39

> <JCHEM_REFRACTIVITY>
128.5049

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE (DB08730)

Structure for 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE (DB08730)