3D structure for (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE (DB07107)

6914613
  -OEChem-10051720563D

50 53  0     1  0  0  0  0  0999 V2000
    2.6222    1.3254   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.7854   -1.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130    0.7016    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    4.2642    0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5440   -0.7136   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.8073    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.3359   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0928   -1.6102    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -2.0210    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.7567   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    1.5953   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -2.0954   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.8371    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -3.3197   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.3946    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -3.1242    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    2.1216   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.6282   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    3.4265   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    2.4597   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.7575    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.9830   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.6808   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    0.1967   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    1.0492    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -1.1008   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279    0.5471    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.5067   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.5033    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.3905    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -0.0154   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    1.9837    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    2.3574   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -2.0222   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -3.2501   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.2707    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    1.0486    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    1.4717    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -3.8868   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -2.2545    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -3.5470    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.6053   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    3.8923   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    4.4582    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    2.7713   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.1090   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808    2.0680    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -1.7886   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0690    1.1647    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -2.5136   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=CN=CC(\C=C\C2=CC=NC=C2)=C1)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1

> <INCHI_KEY>
SGHXFHRRWFLILP-XJDXJNMNSA-N

> <FORMULA>
C23H22N4O

> <MOLECULAR_WEIGHT>
370.447

> <EXACT_MASS>
370.179361346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0159510109914975

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79806210405832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(1H-indol-3-yl)-3-({5-[(1E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propan-2-amine

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0947503083333325

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.10772023781099

> <JCHEM_PKA_STRONGEST_BASIC>
9.235441638397388

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
111.73629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-04 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 (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE (DB07107)

Structure for (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE (DB07107)