ContaminantDB: Showing structure for CHEM017617: 2-tert-Butyl-4-methoxyphenol

8456
  -OEChem-09032118363D

29 29  0     0  0  0  0  0  0999 V2000
   -1.5445    2.1465    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -1.1577   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -0.6757   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.0482    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -2.2151   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.2203   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.2899    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.3190    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.8989   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.3457    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.8721    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.0397    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -0.5256    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.6671   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -2.5972   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.6072    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    0.8358   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.3969   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -0.7858   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -0.8301    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5377    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    0.7761    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -1.9797   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.9500    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.5354    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    3.0696    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.0674   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -1.3204   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.0605    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8456

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.45
3 0.14
4 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
4 3 5 6 7 hydrophobe
6 4 8 9 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>
3

> <PUBCHEM_CONFORMER_ID>
0000210800000001

> <PUBCHEM_MMFF94_ENERGY>
57.4008

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336542720639658196
12251169 10 18272381883558019315
12932764 1 17676759963470905931
13024252 1 14707217586778736241
14128692 85 18410859897161726988
14911166 2 18335972108638582631
15375462 189 18186804694619090250
16945 1 18410855464454784102
17844478 74 17676777573279651801
20201158 50 18409725162280679998
20871998 184 18271247097337317964
20871998 22 18270697384589472230
21501502 16 18194127545023014539
2334 1 18050567644657915862
23402539 116 18272078384442559031
23552423 10 18189335847515825668
23559900 14 18197491836858022586
25 1 17899395512362362205
2748010 2 18194116554096131166
5084963 1 18060129951176440611
5493415 88 18337950211598097922
63268167 104 18267866270959784769
7364860 26 18198341960582125920
8809292 202 18188212103746356586

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.14
1.98
0.85
3.38
0.44
-0.01
-1.91
0.03
-0.32
0.01
-0.7
-0.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.994

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017617: 2-tert-Butyl-4-methoxyphenol

Structure for CHEM017617: 2-tert-Butyl-4-methoxyphenol