Cannabis Compound Database: Showing structure for CDB005800 (3-Isopropyl-5-hydroxybenzaldehyde)

57447714
  -OEChem-12282221503D

24 24  0     0  0  0  0  0  0999 V2000
   -1.5487    3.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -0.5936    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.5932   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -0.8100   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.5892    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.6457   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.7534    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -1.8109    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    1.1233    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -1.6274    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -0.0781    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.6196    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.6270   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.6192   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.0775   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.8086   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    2.4672    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6176    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.9315   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57447714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.08
11 -0.15
12 0.42
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.06
24 0.45
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
3 3 5 6 hydrophobe
6 4 7 8 9 10 11 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>
24

> <PUBCHEM_CONFORMER_ID>
036C952200000001

> <PUBCHEM_MMFF94_ENERGY>
27.6882

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473539149196307501
12716758 59 18197782107072894854
13538477 17 18187364303140221514
14817 1 18412827958382119204
16945 1 18410856525285468868
17990270 104 17763749084459937431
18380122 1 17987790947124238840
193761 8 18194402431810296805
20510252 161 18200311000743948424
20645476 183 17971491606085925270
20645477 70 17259339398192941999
20711985 344 18410583876519396542
20871998 184 18272929444617245214
20871998 22 18125167275219543062
21040471 1 18122344575520641124
21930827 45 18270404858714422448
2334 1 18122343755244950769
23402539 116 18197473195908492229
23552423 10 18043532930550456340
23559900 14 17984144756789058278
241688 4 18338237196970344345
257057 1 18122043558374123019
2748010 2 18196084667225343453
3071541 236 18263630784576183281
3071541 37 17472142774014539421
6338986 31 18124013874568746799
7364860 26 17477492374676735593
81228 2 18412824685696264329
88987 49 18337670807154248580

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.96
2.69
0.88
2.62
0.2
0
-1.29
0
-2.74
0
0.82
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.433

> <PUBCHEM_SHAPE_VOLUME>
135.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005800 (3-Isopropyl-5-hydroxybenzaldehyde)

Structure for CDB005800 (3-Isopropyl-5-hydroxybenzaldehyde)