ContaminantDB: Showing structure for CHEM023458: 2,6-Diisopropyl-3-methylphenol

119956
  -OEChem-09042102253D

34 34  0     0  0  0  0  0  0999 V2000
   -0.0690   -1.9689   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    0.1014    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.6408   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    0.0835   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -0.6548    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.6049    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    1.4962    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    1.4784   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    2.1848   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -1.5055   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -1.5048    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -0.3702   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.3701    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.2756   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    0.0447   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.7375   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.0368   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    3.2713   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -2.3602   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.9082   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -0.9091   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -0.9078    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.9075    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -2.3595    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.6760   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.9931   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.5925   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.5962    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -0.9912    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    0.6766    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    2.0628    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    2.0632   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    3.3549   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.2824    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  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  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  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
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
14 0.14
17 0.15
18 0.15
2 -0.14
3 0.14
34 0.45
4 -0.14
5 0.14
6 0.08
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0001D49400000001

> <PUBCHEM_MMFF94_ENERGY>
43.2902

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336559213240169471
10980938 120 18340207521664919733
11206711 2 18262801739913415141
12423570 1 9105701924741376033
12524768 44 18340208595396096878
12553582 1 18338521832874549763
12932764 1 17968097546977716259
13140716 1 18338518650393422107
13296908 3 18114180865246277785
13380535 21 18120951756207245078
13380535 76 18195521730272777504
14181834 199 18336534027657382692
14617773 55 17917724486776506529
15219456 202 18113895009455854477
161256 15 18410300219905170780
16945 1 18410573950828915367
18186145 218 18186801383436220247
193761 8 16249129095085061476
20588541 1 18193842771469345980
20645476 183 17101154803656506780
20645477 70 18411694422424571487
20871998 22 18341900632401708206
21501502 16 18411135809977019333
21501925 9 18339627997411441960
21524375 3 17689994956975977308
22802520 49 17554055333769129142
2334 1 18410575093311620425
23388829 49 18341598305031597938
23402539 116 18269266873144454406
23419403 2 17100820294380874638
23552423 10 18333735718956746852
23559900 14 17479174160203015358
2748010 2 18409159991755476101
3071541 250 18339941341330494468
5084963 1 18060700559046027155
528862 383 18336824311548784944
63268167 104 18269551801037208089
7364860 26 18272373117856938864
77492 1 17703794760217969701
81228 2 17978790108204815040
81539 233 18116146864998879580

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.07
2.3
1.07
2.63
0.98
0
-1.61
0
-1.61
0
0.19
-0.44
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.61

> <PUBCHEM_SHAPE_VOLUME>
166.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023458: 2,6-Diisopropyl-3-methylphenol

Structure for CHEM023458: 2,6-Diisopropyl-3-methylphenol