ContaminantDB: Showing structure for CHEM005580: 4-ETHYL-2,6-DIMETHOXYPHENOL

61712
  -OEChem-09042105223D

27 27  0     0  0  0  0  0  0999 V2000
    2.3956   -1.3449   -0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.3478   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -2.7263   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.3908    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    2.8691    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.6986    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.7001    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.6826    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.6841    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.3747   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    3.6310   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.5625    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.5667    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    3.1687    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    3.1699    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.2889    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.2916    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    3.3887   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    4.7097   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    3.3875   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -3.0310   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.0842    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.1550   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.2503   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    0.1509   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -0.0889    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.2555   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.08
12 0.28
13 0.28
16 0.15
17 0.15
2 -0.36
21 0.45
3 -0.53
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0000F11000000005

> <PUBCHEM_MMFF94_ENERGY>
47.7133

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762337315766753213
10967382 1 18267584787218968688
11680986 33 18052255390706186866
13380535 21 17473556118875773051
13380535 76 17403445278836296366
14614273 12 18051411773324799812
14648413 74 17975975689213149587
15490181 7 17400936197411978251
15490181 8 17400911389665052290
16945 1 17418094321076513519
193761 8 17691125937570577323
20510252 161 18271240509342769826
20511035 2 17770497852423742558
20671657 1 18051418671142607925
20871998 184 18129941157207130502
21029758 27 18335994150120497504
21040471 1 16971107952219138409
21524375 3 17107635956191900232
2334 1 18411699919418298569
23402539 116 18272078397042968542
23419403 2 15257411096172744067
23552423 10 17690841585013004318
241688 4 18411700954505274361
2748010 2 18411971468751942361
3071541 12 18122911094628958113
3071541 158 18335416928165162917
3250762 1 17612321048689743299
5255222 1 17910114612012833120
7364860 26 18053102018870177889
81228 2 18194696877234489048

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.86
3.52
0.69
0.01
3.41
-0.02
-2.47
0.03
-0.01
-0.64
0
0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.634

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005580: 4-ETHYL-2,6-DIMETHOXYPHENOL

Structure for CHEM005580: 4-ETHYL-2,6-DIMETHOXYPHENOL