Cannabis Compound Database: Showing structure for CDB005197 (N-Dimethylethanolamine phosphate)

151438
  -OEChem-10191916403D

22 21  0     0  0  0  0  0  0999 V2000
    2.3316   -0.0605   -0.0449 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.6504   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.1232    1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    1.4578   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -0.8627   -0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.0027    0.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -0.6848   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    0.0550    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.7409   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    1.3659   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -0.7894   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.7057    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.1195    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.0626   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -0.2634    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -1.7584    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.8061   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    1.8227    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.4133   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    2.0130    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.4150    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    2.0130   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
3
13
12
6
5
10
4
7
8
9
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.51
10 0.27
2 -0.55
21 0.5
22 0.5
3 -0.77
4 -0.77
5 -0.7
6 -0.81
7 0.27
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00024F8E00000002

> <PUBCHEM_MMFF94_ENERGY>
-16.8523

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11097854103383848975
12162725 195 18334295370512337469
12932764 1 17489584580199676279
14144814 61 17894909616057078089
14325111 11 18411140238145732735
14390081 3 17988637484940981545
170605 34 18041846254386983204
177051 138 18341894099608835895
190213 19 18412261744369655223
21028194 46 18060421309025951647
3248919 1 18408035225930599775

> <PUBCHEM_SHAPE_MULTIPOLES>
181.19
6.72
1.17
0.87
1.52
0.39
-0.26
-0.54
0.23
0.24
0.2
-0.61
0.03
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.048

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005197 (N-Dimethylethanolamine phosphate)

Structure for CDB005197 (N-Dimethylethanolamine phosphate)