ContaminantDB: Showing structure for CHEM017292: 1,4-Bis(2-hydroxy-2-propyl)benzene

18062
  -OEChem-10091912253D

32 32  0     0  0  0  0  0  0999 V2000
   -3.3903   -1.1524   -0.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.6290    1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.0036   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.0059    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0042   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0056    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    1.2125   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.2132   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.2035    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.2029    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    1.2174   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -0.0840    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    1.4122   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.8029   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.1722    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.1809   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -2.1578    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -2.1575    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.0772   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    2.1562   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    1.3254   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -0.1178    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.7696    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.0021    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    1.3238    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    1.9845   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    1.9866    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -0.7874   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.3960   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -1.8611   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -1.1677   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -1.5530    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18062

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.68
3 0.42
31 0.4
32 0.4
4 0.42
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0000468E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411139138449527524
10608611 8 18408881841056994276
10980938 120 18410856607306624372
11132069 177 18272082786214253440
11401426 45 18339912758085671597
11543360 7 15051724339304800344
12032990 46 18411146830709704367
124424 183 17895184476974082873
12932764 1 18333169466078217515
13296908 3 18410294704903080780
13581323 91 16845008017498592383
13705890 14 17346598586381452918
13760787 19 16950570956133858643
13760787 5 18260550030188476231
14144814 61 18335420174959686227
14289901 80 15769483309334452555
14325111 11 18410009948576734652
14993402 34 18412261765601814359
15309172 13 18412831274207946219
15653759 3 17386011697502488329
16945 1 18412546483247191250
17844478 74 18040724670827138989
18186145 218 18273220780875621620
18522853 295 18410015412313270330
190213 19 17703788111081120349
19026448 4 15936407848953699722
19422 9 17704078394998870951
20279233 1 18413103940021850143
20281475 54 17988928868169899726
20645476 183 17531824540090241126
20645477 70 18342736265270294982
23402539 116 18341601612705029284
23402655 69 18344145877768440788
23463225 33 18334007264174563658
23493267 7 17604154726890562945
23559900 14 18343865490272900822
2748010 2 18194123146891899526
3248919 1 17560801026177582422
57812782 119 17489582359501098041
581208 293 18202560674943999494
633830 44 18410297986289717725

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.13
1.44
1
0
0.16
0.13
0.34
-0.09
0.14
-0.15
-0.14
-0.13
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.333

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017292: 1,4-Bis(2-hydroxy-2-propyl)benzene

Structure for CHEM017292: 1,4-Bis(2-hydroxy-2-propyl)benzene