3D structure for Domiphen (DB11594)

3149
  -OEChem-10051722273D

64 64  0     0  0  0  0  0  0999 V2000
   -0.2924    1.3615    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    1.8077    0.4269 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7774    0.5314   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.5983    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    1.6966    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -1.9670    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.9490   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    2.1937    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -2.5839   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -2.8923   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    1.4297    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -3.4208   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -3.7214   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -2.4925   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -2.8628    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -1.6431    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -2.0058    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.7620   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -0.8032    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    1.6119   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    2.3204    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    2.0202   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    2.7286   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    2.5784   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.6715   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.3175   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -0.3648    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -0.7454    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    2.6576    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    0.9509    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.8731   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -2.6653    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586    3.2079   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    3.8132   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    2.6083   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    3.2301    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    2.1065    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    1.5489    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -1.9181   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -3.5151   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -3.6247    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -1.9771    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    2.2388   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.4727   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.6911   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -4.3390   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -4.1400   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -4.4979   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.7368   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -2.0400    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -3.2908   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -3.6343    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.8649    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -1.2266    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595   -2.8003    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376   -2.3943    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -0.4096    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3263   -1.0849    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480   -0.0012    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    1.1526   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    2.4384    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.8962   -3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    3.1617    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    2.8940   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  2  0  0  0  0
 21 61  1  0  0  0  0
 22 24  2  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB11594

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

> <INCHI_KEY>
YXUPZGKORWTXID-UHFFFAOYSA-N

> <FORMULA>
C22H40NO

> <MOLECULAR_WEIGHT>
334.567

> <EXACT_MASS>
334.310441332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.630673477831564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethyl(2-phenoxyethyl)azanium

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.552330790861588

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871516296368249

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
117.1355

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyldimethyl(2-phenoxyethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 Domiphen (DB11594)

Structure for Domiphen (DB11594)