Cannabis Compound Database: Showing structure for CDB000555 (alpha-Ionol)

76958571
  -OEChem-12282219353D

36 36  0     1  0  0  0  0  0999 V2000
   -3.9392    1.2805    0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.1358   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.1047   -0.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1172    0.9838    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -0.3165    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -1.4241   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.2342   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    2.4617   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.4968    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -0.0498    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -2.6502   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -0.0001   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.0537    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2008   -1.1075    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -0.0947   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    1.0137    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.8329    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.5419    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.1747    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    1.4137   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.3250   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    2.0641   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.5705   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    3.3220   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    2.5316    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -2.4573    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.0600    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -3.5462   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.5219   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.8379   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    0.0128   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.0460    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -2.0722    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.0794   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1370   -1.0463    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    1.3104    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76958571

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.29
11 0.14
12 -0.29
13 0.42
26 0.15
27 0.15
3 0.28
31 0.15
36 0.4
5 0.14
6 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04964B6B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3715

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410847750857141874
10980938 120 18410580595375275037
116883 192 17977384936771372989
12251169 10 18335413612492510923
12346645 6 18408324401562126228
12423570 1 17970883718274839912
12932764 1 17917996096513634949
14144814 61 18411420626807031857
14251717 144 18410006659064523535
15501101 241 18269830935072041730
15775835 57 18264772240865147484
16945 1 17821997714675225118
18186145 218 17418103130470935291
20559304 39 18411421726033991865
20645477 70 18335419067623404631
20671657 1 18336549438031760260
20708731 107 18339934739828727406
20871998 22 18194683661783811646
21501502 16 18260833734670022771
21501925 9 18335695053325644083
21524375 3 17973171913145928900
21730867 7 18413669101962660555
230 275 17846780723576101777
2748010 2 17908115717623007046
276578 36 18342177820990371570
298252 57 18046646752313485484
3060560 45 18340496671695292061
3248919 1 18334294275670002459
3250762 1 17548125633337743138
430814 3 17171532296460623492
7364860 26 17988365858108334119
81228 2 17614853911152423680
81539 233 17168715274576611612

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.94
2.33
1.1
8.13
0.37
-0.01
-0.18
1.18
-0.91
-0.58
-0.88
-0.02
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.352

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000555 (alpha-Ionol)

Structure for CDB000555 (alpha-Ionol)