T3DB: Showing structure for T3D3945: 2-Isopropylphenol

6943
  -OEChem-09042104143D

22 22  0     0  0  0  0  0  0999 V2000
   -0.1483   -2.3051    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.0518    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.3797    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    0.3785   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -1.0205    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    1.3605    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.7843   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.5245   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -1.2592    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.4718    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.1102    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -0.0275    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -0.0296   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    0.1093   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4706   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    2.2121    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.6100   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    2.6158   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.7087   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -2.9109    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  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 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6943

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.45
3 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001B1F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.1097

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340199786560643217
12423570 1 14892332682711997217
12524768 44 18126849536520619804
12716758 59 18341338837783888078
15310529 11 16660642989895064477
16945 1 18410573998326535845
20645464 45 17988634220781660944
20871998 184 18128535066429485174
21040471 1 18410575041734511456
23211744 41 17845637214414043784
23235685 24 18336552624871198157
23552423 10 18189058585865446855
2748010 2 18048881788764137453
29004967 10 16200432463903825960
369184 2 18200580458422789376
5084963 1 18272098149375659212

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.49
1.68
0.93
0.79
0.52
0
-0.63
0
-0.68
0
0.8
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.783

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D3945: 2-Isopropylphenol

Structure for T3D3945: 2-Isopropylphenol