ContaminantDB: Showing structure for CHEM010756: 2-(1,1-Dimethylethyl)-4,6-Dimethylphenol

15884
  -OEChem-10091910073D

31 31  0     0  0  0  0  0  0999 V2000
   -0.5972   -2.1874   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    0.2961    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    0.1960   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.7795    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.4046    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.3663   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -1.0426   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.3702    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -1.1138   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.2989   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.0569   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -2.4340   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    2.5510    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    1.8514    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    2.3141    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.3165   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -0.0394    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.1966    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -1.4931    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.1908   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.0462   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.4499   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    2.3652    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    0.0041   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -3.0108    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -3.0059   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -2.3156   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    2.3583    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    3.0078   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    3.2682    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -2.9749   -0.0080 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  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>
15884

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
11 -0.15
12 0.14
13 0.14
2 0.14
23 0.15
24 0.15
3 -0.14
31 0.45
7 0.08
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00003E0C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.811

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338519745857618892
10130415 120 17900261901211744738
10967382 1 18410855494577798324
11471102 22 18263101983981475499
12524768 44 18333730238493788756
12932764 1 17989489627800958153
13380535 21 18194700377885841182
13380535 76 18265604567088586922
14614273 12 17974275831357039287
14648413 74 18335986354834405441
15490181 7 18339367482017514964
15490181 8 18338230565503740328
15775835 57 18130231561574135473
16945 1 18410856589905014210
17841504 4 18263652779072155227
17990270 104 18337107856662705162
193761 8 18338799034617101262
19973954 147 18408888403977856681
20510252 161 17549827028623672104
21040471 1 18338799034569492068
21501502 16 18411136901119927341
21524375 3 18056477494267209704
2334 1 18266741273175344264
23402539 116 17335898371222030478
23419403 2 16609615668867543505
23552423 10 18412259523655292005
241688 4 17834957473479649138
2748010 2 18122900928673022436
5084963 1 18059847355408411979
528886 8 18194397801508004107
63268167 104 18341612564333641705
6333449 129 17836365226225820320
7364860 26 18342175557690384000
81228 2 17043171039841575650

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.17
2.6
0.85
0.98
0.06
-0.01
0.58
0.04
-1.9
0
0.63
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.493

> <PUBCHEM_SHAPE_VOLUME>
153.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010756: 2-(1,1-Dimethylethyl)-4,6-Dimethylphenol

Structure for CHEM010756: 2-(1,1-Dimethylethyl)-4,6-Dimethylphenol