ContaminantDB: Showing structure for CHEM006092: 3-HYDROXY-4-PHENYLBUTAN-2-ONE

6428929
  -OEChem-09042104313D

24 24  0     1  0  0  0  0  0999 V2000
    1.4773   -1.6445   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.6055   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    0.0906    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.2377   -0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9024    0.0885    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.2000   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.2625   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -1.0874    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.2607   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -1.0891    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.6769    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.0850   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    1.0745    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.6231    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.2390   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    2.1824   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -2.0069    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    2.1746   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.0046    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    2.2460   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.9000   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.9688    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.0722    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    0.0834   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
3
23
13
15
7
24
19
9
17
20
22
11
25
14
21
4
10
12
2
5
18
8
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 0.06
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.4
24 0.15
3 0.14
4 0.34
5 -0.14
6 0.45
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0062190100000001

> <PUBCHEM_MMFF94_ENERGY>
21.4043

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409727356956279116
12162725 195 18334296474329495028
12897270 3 18412547612823583584
12932764 1 17531241729912280168
13024252 1 17167865266558064699
14325111 11 18409730681440015472
14415576 193 18410295817642716348
15219456 202 18412262865081949440
15775835 57 17458341888566498757
18175812 5 18410293631345892764
18186145 218 18408888412483278288
190213 19 13901910020140079801
19422 9 11815902275083791604
200 152 17775562022497524967
20201158 50 18342739593853890783
20361792 2 15410888552823673209
20528008 55 18408600383423306325
20645477 56 18261112916287477181
20671657 53 17770514036214371006
20871999 31 18338782533922430367
22213442 358 18194964265103362997
23402539 116 18334564742096920503
23559900 14 18411694358100139234
305870 269 16951117357689038891
3248919 1 17846786173936878210
57812782 119 18408884040433248872
6333449 129 18408603656409905885
7364860 26 18117833305108385466
93112 12 18409167701416431420
9709674 26 18411142419799923143

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.55
1.53
0.75
2.17
0.15
0.04
0.6
-0.63
0.06
-0.1
-0.04
-0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.384

> <PUBCHEM_SHAPE_VOLUME>
136.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006092: 3-HYDROXY-4-PHENYLBUTAN-2-ONE

Structure for CHEM006092: 3-HYDROXY-4-PHENYLBUTAN-2-ONE