ContaminantDB: Showing structure for CHEM022042: 4-Hydroxypropofol

3014064
  -OEChem-09042101043D

32 32  0     0  0  0  0  0  0999 V2000
    0.0003    2.2288   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -3.2862   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    0.8960   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.8957   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.1673   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.1672   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8648   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.2277    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.6124    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    0.6111   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.6111   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.6118    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.9250    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    1.9796    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    1.9782   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.7872    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.7812    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -0.4351    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    1.2314    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    0.8402    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.8415   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    1.2283   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -0.4370   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -0.4357   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    1.2332   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.8349   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.8362    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    1.2339    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.4348    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.5386   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -3.6023   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
14 0.08
17 0.15
18 0.15
2 -0.53
3 0.14
31 0.45
32 0.45
4 0.14
5 -0.14
6 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
19

> <PUBCHEM_CONFORMER_ID>
002DFDB000000001

> <PUBCHEM_MMFF94_ENERGY>
38.3735

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18338799996847745393
11132069 177 18411129251503539856
11206711 2 18193552491973124879
12138202 97 18338243772718339886
12491281 212 16702036261270127865
13140716 1 18411136892187524042
13380535 21 18338813263548431751
13380535 76 18410565193359060739
13538477 17 18114740551124878248
14289901 80 15647345176849424589
14993402 34 18408603694722006269
15309172 13 18409452492139666657
16945 1 18410855460128460612
18186145 218 18202004321770421664
20510252 161 18127977622555176082
20645476 183 17894919580687354942
20645477 70 18197771099578111439
21524375 3 18409161117031489835
23236772 104 17775281660466054737
2334 1 18410574019553939710
23402539 116 18128233735918808756
23419403 2 14003910708947974508
23493267 7 17531537481323515520
23552423 10 18050006584648003191
23557571 272 17983593076439210388
25 1 18342186530920316846
2748010 2 18410584984568490735
276578 36 18341059531565143602
3071541 236 18265038309794414346
3071541 250 17766296274949731870
3071541 37 18263363603319290047
458136 41 18266201459931412123
528886 8 18411418410086942464
53812653 166 18343300392039240136
63268167 104 18342168921950152433
6333449 129 18341893060168507130
633830 44 18131639967060104661
7364860 26 17983010055401994654
81228 2 17978790443175438267
88987 49 18265893756153686868

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.32
2.23
1.08
0
1.97
0
-2.56
0
0
0
0
-0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.464

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022042: 4-Hydroxypropofol

Structure for CHEM022042: 4-Hydroxypropofol