ContaminantDB: Showing structure for CHEM013057: 2-Phenyl Isopropanol

12053
  -OEChem-10091910313D

22 22  0     0  0  0  0  0  0999 V2000
    2.0620   -0.6049    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -0.0023    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.0034    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.4006   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.8471   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    1.2135   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.2012    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    1.2191   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -1.1956    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.0145   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    1.3088   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    1.9481   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    2.0014    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.8360   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -0.4663   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.9023   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    2.1787   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -2.1575    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.5266    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    2.1608   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.1332    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    0.0188   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12053

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.4
2 0.42
20 0.15
21 0.15
22 0.15
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
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>
1

> <PUBCHEM_CONFORMER_ID>
00002F1500000001

> <PUBCHEM_MMFF94_ENERGY>
32.2106

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341324608509666385
12423570 1 12399165688548123800
12524768 44 18412548746832125917
12897270 3 18341621467943323212
12932764 1 17967255273588614869
14325111 11 18410856555709014045
15310529 11 15051726478430330003
15775835 57 18040720220877114516
16945 1 18337953372730762527
19973954 147 18342463629272884548
20201158 50 18202287961415833670
20645464 45 18130777945643244626
21040471 1 18193838137331223061
23552423 10 18260833725652768375
2748010 2 18410857685190337597
29004967 10 16988842774005777922
3248919 1 18131347501319683461
369184 2 18040708182315678017
5084963 1 18059861610272927115
8030462 33 17822013107453073983

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.82
1.51
0.85
0.16
0.19
-0.02
0.09
0.12
0.09
0.07
-0.49
-0.18
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.733

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013057: 2-Phenyl Isopropanol

Structure for CHEM013057: 2-Phenyl Isopropanol