Cannabis Compound Database: Showing structure for CDB005618 (1-propyl-7-azaindole)

16203964
  -OEChem-12282221283D

24 25  0     0  0  0  0  0  0999 V2000
   -0.7817    0.5954    0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -1.4325    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.0174    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -0.0980    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -0.3670   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.8184   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    1.9329    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    2.1012   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023   -0.9615   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.3154   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.0605   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.8611    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -0.8544    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.7540    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -1.0926   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.5137   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    2.6546    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    3.0472   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -0.2454    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -1.8654    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.2305   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.9706   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -1.4964   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -2.9361    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16203964

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 -0.15
11 -0.15
12 0.16
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
3 0.26
4 0.11
7 -0.3
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
1 9 hydrophobe
5 1 4 6 7 8 rings
6 2 4 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00F740BC00000002

> <PUBCHEM_MMFF94_ENERGY>
14.4344

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.484

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18189345575827877948
11471102 20 18409163346588599231
11806522 49 18342173414047996687
14128692 85 18343304742782984441
14251717 144 18410571833668423431
14576447 43 18270955873017382927
15477762 27 18339078293480208687
15757776 16 18409725166501742263
161256 15 18412256242374455552
16945 1 18335995237005842232
20201158 50 18260830414518021203
20645477 70 18341045320162283791
20708731 107 18262520432662065853
20871998 184 17914890937684012902
20871998 22 18200318710215265918
21501502 16 18192154798014382608
221490 88 18119815956733640339
23402655 69 18409443692163030061
23552423 10 18044106648366579784
2748010 2 18265615377537238188
449060 23 18059307460707632134
6338986 31 18191572060919963875

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.16
2.03
0.71
4.84
0.48
0.01
-2.54
0.87
-0.76
-0.02
0.16
-0.01
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.834

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005618 (1-propyl-7-azaindole)

Structure for CDB005618 (1-propyl-7-azaindole)