Cannabis Compound Database: Showing structure for CDB006066 (Alpha-alpha-Dimethylphenol)

123377
  -OEChem-12282222273D

32 33  0     0  0  0  0  0  0999 V2000
    0.5255   -1.3154    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    1.1653    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    0.3415    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    0.3992   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    1.6330    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    2.5113   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.8276    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.8644   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -0.0597   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    0.1420    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -1.5493    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.1427   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.7758   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -0.5743    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   -1.0640   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -1.0333   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    2.1608    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    2.3347    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    0.8198    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    3.0766   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    3.1647   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.3615   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    1.7883   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.1248   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.4781    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -2.4910    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    0.5188   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.1340   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.7745    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.6260   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -1.5911   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -2.1593    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  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  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
2
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.29
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.45
4 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 2 5 6 hydrophobe
6 3 7 8 11 12 15 rings
6 4 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001E1F100000001

> <PUBCHEM_MMFF94_ENERGY>
64.8563

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18131071493857589390
11471102 22 12463579460564576622
11578080 2 18200576038891834576
12251169 10 13110955461669548991
12423570 1 11629766608542022976
124424 183 14404912357842536779
12553582 1 18272368672149088839
12892183 10 14333129667328739831
13299463 15 17240485775461785670
13571099 52 13695584451437933550
13581323 91 15410896288344434327
13705890 14 17894629262299070206
15375462 189 18272657856560206842
15653759 3 15051736391030466711
15906896 17 17977102353835673917
16752209 62 18129370506831164333
16945 1 18335140946367045688
17349148 13 18114465574818990258
17804303 29 15985114023857709159
18186145 218 16515688822918111924
18534176 82 14852187142259656608
19422 9 18343313556092760143
200 152 18187086126830418950
20361792 2 18343011203438344445
20671657 53 17968656017264293806
21524375 3 10809344442446024445
21713013 43 17749392593838219575
21731516 1 18202273706387625639
22112679 90 17988097637390220913
22802520 49 16226320405171582547
23184049 59 10735884945539569284
232386 152 17418097662819422501
23402539 116 18335143051481185166
23419403 2 15115553158540226117
23559900 14 14706929554004182188
3323516 105 17968384566593461371
353137 74 17967535640579723248
449060 23 18130793338779731262
465052 167 18129390457223721671
7364860 26 16915088766775932993
74978 22 17774431811002628079
77492 1 18271258161051863401
83771 10 18272936020090674007

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.62
1.82
1.53
0.53
0.87
-0.13
-3.09
1.18
-0.28
-0.11
0.2
0.01
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.919

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006066 (Alpha-alpha-Dimethylphenol)

Structure for CDB006066 (Alpha-alpha-Dimethylphenol)