ContaminantDB: Showing structure for CHEM009825: Phenol, 5-methyl-2-pentyl-

14759
  -OEChem-10091909573D

31 31  0     0  0  0  0  0  0999 V2000
    0.6464    2.2869   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.1160    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.0431   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -0.0716   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.0723   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.2598    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    1.0567   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.3232   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.2555    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.3198    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.9323    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.4475   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.4534    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.6718    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.0694    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.9787   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.7374   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.8881   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -0.8588   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.5406    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -1.2086    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -2.2089   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -1.0670   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -0.3898    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0381    0.6922   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.8145    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.4288   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    0.4501    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.6258    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -1.2876    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    2.2095   -0.1355 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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 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>
14759

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 0.14
22 0.15
26 0.15
27 0.15
3 0.14
31 0.45
5 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
000039A700000001

> <PUBCHEM_MMFF94_ENERGY>
22.3229

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413386540480432918
10354089 29 18060140946509041715
10498660 4 13757534184033181683
12251169 10 18342458157874757823
14252887 29 18342179925487826030
15048467 5 16558743547184708290
15375462 189 18114451297662091266
16945 1 18270379639172758774
19050596 39 18202003270078265263
20279233 1 18113624482414240907
20645477 70 18411135810435838695
20871998 22 18270123392375197446
21501502 16 18120091938061810774
21637258 2 15936675009337312810
22713019 99 11674877758707127664
231179 274 12607405472666151227
23402539 116 18342730820053174933
26918003 58 18408324393631555283
2748010 2 17911222929024965102
4047638 21 13183022925405172862
42 15 18261114071670187115
4990 188 12035449419638726931

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.69
1.4
0.86
12.09
0.48
0.01
-1.9
-3.32
-1.07
0.1
0.1
-0.06
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.96

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009825: Phenol, 5-methyl-2-pentyl-

Structure for CHEM009825: Phenol, 5-methyl-2-pentyl-