T3DB: Showing structure for T3D3946: 4-Tert-octylphenol

8814
  -OEChem-09042101013D

37 37  0     0  0  0  0  0  0999 V2000
    4.2035    1.1372   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.3321    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.9989   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.3681    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.6574    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.4855    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -2.0066   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    1.6939    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.8054   -1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.9503   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.1058    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.6433   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    0.5047    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.0328   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.5412   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -0.9473    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.1385    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.1266    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -3.1783    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -3.0666    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.8248   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -2.4502   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.3245   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    1.8848    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.0742    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    2.6577    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    0.0133   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    1.7252   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    0.5674   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.9489   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.0768    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.6345   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.1150    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -1.0734   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    0.9502    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -0.0073   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    1.4799    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 37  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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8814

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
2 0.14
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 2 6 7 hydrophobe
4 3 8 9 10 hydrophobe
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000226E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6732

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122065299635933247
11471102 22 13984658170435925480
12138202 97 18272929444633088966
12251169 10 14923953348599690641
12423570 1 15084294979065354379
124424 183 18201999928641116818
12491281 212 18273493468196309381
12532896 13 18409735040726507851
13299463 15 16200422598337566991
13538477 17 17822291326855117498
13764800 53 18335714831507604569
13839132 238 18413110537123213324
14817 1 11689340854733718479
15375462 478 15647061443078261877
15775835 57 18339078194495494345
16945 1 17988065786023185643
18186145 218 18200036118541666588
18534176 82 18271243927656786518
19837323 101 18335708272823803859
20525323 117 18337111292773698462
20645476 183 17894351081266785547
21296965 12 18260545576729377063
21501502 16 18271800211963701222
21524375 3 18339638928324873163
21947302 44 18059017168310697110
22802520 49 18199766781279703998
23402539 116 18267296706830970519
23419403 2 17194099544908694927
23557571 272 18198918083120765556
23559900 14 18342742906418193234
25 1 17845383149850037993
2748010 2 18262817159083630983
276578 36 18189342281366350763
305870 269 18040992882718168402
430814 3 18041565736850213531
549884 4 17416683544816290937
6333449 129 18343582975122638285
6442390 28 18269297706777891659
7364860 26 17834677097914689979
81228 2 18191593162379223291

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.29
2.15
1.39
2.11
0.81
0.13
-3.45
0.34
-1.29
-0.24
-0.12
0.26
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.427

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D3946: 4-Tert-octylphenol

Structure for T3D3946: 4-Tert-octylphenol