3D structure for Methyl-D9-choline (DB12628)

16213540
  -OEChem-10051722503D

21 20  0     0  0  0  0  0  0999 V2000
    2.8438   -0.2447   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.0256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.6925    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.8116   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.0928    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    0.8711    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.3730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -1.2974    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.3695   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.7176   -1.1798 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.2032   -2.1214 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    1.1061   -1.3756 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -1.6858    0.9206 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -0.6003   -0.0161 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -1.7234   -0.8772 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    0.2955    2.1147 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.7562    1.1245 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.1935    1.2635 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.5275    0.9835   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    1.0262    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.4667   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  ISO  8  10   2  11   2  12   2  13   2  14   2  15   2  16   2  17   2
M  ISO  1  18   2
M  END
> <DATABASE_ID>
DB12628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])([2H])[N+](CCO)(C([2H])([2H])[2H])C([2H])([2H])[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1D3,2D3,3D3

> <INCHI_KEY>
OEYIOHPDSNJKLS-GQALSZNTSA-N

> <FORMULA>
C5H14NO

> <MOLECULAR_WEIGHT>
113.227

> <EXACT_MASS>
113.163481208

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565614618192722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)tri(2H3)methylazanium

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249884462803304

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.193999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)tri(2H3)methylazanium

> <JCHEM_VEBER_RULE>
1

$$$$

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 Methyl-D9-choline (DB12628)

Structure for Methyl-D9-choline (DB12628)