ContaminantDB: Showing structure for CHEM020736: 7-Ethyltryptophol

198231
  -OEChem-10091915043D

29 30  0     0  0  0  0  0  0999 V2000
   -3.7387   -0.9657   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.5692    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.3382    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.5762    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -0.1489    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.0321    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.4019    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.4649    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -0.9422    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.9268    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.3772   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.3116   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    0.3784   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -1.5750   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -0.1806    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    1.4318    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.4278    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.3375    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.4447    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.7326    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.6680   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.7117   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    3.3519   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    0.7978   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.9543   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -2.1185   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -2.2818   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -0.8155   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -1.2611   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
15
10
11
14
13
8
6
7
2
4
12
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.28
17 0.27
18 0.15
2 0.03
21 0.15
22 0.15
23 0.15
29 0.4
3 -0.15
5 -0.18
6 -0.14
7 0.18
8 -0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 2 cation
1 2 donor
5 2 3 4 5 8 rings
6 3 4 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003065700000003

> <PUBCHEM_MMFF94_ENERGY>
18.8423

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18115873988187824084
11769659 78 17418088793538012839
12032990 46 18336840718308142075
12524768 44 18337963375815070648
12932764 1 17240765116056054451
13380535 21 17972901398819963616
13380535 76 18192988451177137864
13571099 22 18412265051236075248
13705890 14 18201150039953447671
14181834 199 18262795289088996084
14350558 41 17060340720962534951
14617773 55 17987537951617323624
14648413 74 18117847817876471712
14911166 2 18333734585016672518
14993402 34 18410012113235035491
15219459 52 18342738563045941670
15279308 100 18113900485048520549
15848700 24 18340483374909092310
16945 1 18260551091087531624
18186145 218 18260825999428524525
201361 129 11314297322197188565
20645476 183 16951143840652961042
20645477 70 18411978096287413447
20715346 28 17823144586712338513
20871999 31 18191885426608739084
21029758 11 18412261701615505512
21069387 34 18060142041614997583
22713019 99 18341335496041154854
2334 1 18119256296476767410
23402539 116 18267859498070814974
23402655 69 18410565206924386525
23493267 7 16371015057281755809
23557571 272 14404639674626978169
23559900 14 18334869307915242206
25 1 17969215655987619409
2748010 2 18190190168124564794
3060560 45 18335686231383995815
3071541 158 18113626706927751524
63268167 104 18337396040410279681
7364860 26 18270970162626719080
74978 22 18335143136710715563
81228 2 18192724336732596336

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.75
2.07
0.96
1.97
0.72
0.19
-1.87
2.13
-1.09
0.12
0.28
-0.3
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.48

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020736: 7-Ethyltryptophol

Structure for CHEM020736: 7-Ethyltryptophol