3D structure for 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1H-1,2,4-triazol-3-amine (DB18065)

126642132
  -OEChem-09082317013D

54 57  0     1  0  0  0  0  0999 V2000
   -0.7156   -5.7571    0.4209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    2.6199   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    1.1096    0.3026 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6234    1.4738   -0.7749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.6528    0.7746 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -0.3403   -1.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.8914   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094   -0.7237    1.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.6584   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.6579   -0.7236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8211    1.9766    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    0.6834   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.0583    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    2.4657    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.2028   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    3.1818    0.5485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1628    1.8250   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.3759   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    4.0435    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -1.7203    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.5883   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.6412   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.0482    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -3.8898   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.2968    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.2955    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -4.2176    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.5943   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.1220   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.0852    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    2.7761    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.5689   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -0.3076   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.4863    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    2.4647    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    3.4158   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.6777    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.4815   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    2.1322   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    3.8327   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    2.4633   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.4541   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.4932   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.0654    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    3.4504    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    4.8317    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    4.5116    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -2.3971   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.3419    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -4.5969   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -3.5386    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -1.6511   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.3033    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -1.4800    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7 26  1  0  0  0  0
  7 52  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CN([C@@H](CC2=CC=C(Cl)C=C2)CO1)C1CCN(CC1)C1=NC(N)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1

> <INCHI_KEY>
STWVLEKJQQRGMO-GUYCJALGSA-N

> <FORMULA>
C19H27ClN6O

> <MOLECULAR_WEIGHT>
390.92

> <EXACT_MASS>
390.1934872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.026478183144444

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70475763378108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl}-1H-1,2,4-triazol-3-amine

> <JCHEM_LOGP>
3.134890866666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.83237132677826

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.43046688587112

> <JCHEM_PKA_STRONGEST_BASIC>
8.350849625538654

> <JCHEM_POLAR_SURFACE_AREA>
83.30000000000001

> <JCHEM_REFRACTIVITY>
110.25479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl}-1H-1,2,4-triazol-3-amine

> <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 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1H-1,2,4-triazol-3-amine (DB18065)

Structure for 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1H-1,2,4-triazol-3-amine (DB18065)