ContaminantDB: Showing structure for CHEM027269: 6-Methylumbelliferone

5412913
  -OEChem-09042105043D

21 22  0     0  0  0  0  0  0999 V2000
   -1.6155    1.1289   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.6519    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    0.8674    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.8493   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -0.5603   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.5361   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -1.3988   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.8275    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.3839   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.6737    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -1.1689    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -1.1047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.3599   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -2.4791   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    2.4620   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -2.7530    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -0.8701   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.8707    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.2636   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -1.7134    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.1430    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5412913

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.18
11 0.14
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.15
21 0.45
3 -0.57
4 0.03
5 -0.14
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 1 4 6 10 12 13 rings
6 4 5 6 7 8 9 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>
0052983100000001

> <PUBCHEM_MMFF94_ENERGY>
40.9036

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410289181812547650
10608611 8 18410290336979661765
10967382 1 18410856533880535302
11132069 177 18412256233815818858
11471102 20 18410851045081246677
12032990 46 18410863131013995250
12932764 1 17488462055942066259
13380535 21 18337683012870944546
13380535 76 18412261718605503039
13897977 150 18411415158918193973
14144814 61 18410856585488760243
14325111 11 18410574015269086657
14897335 6 18412257376118922349
14911166 2 18339084778780586078
15196674 1 18410856576861921735
15219456 202 18410577318072544130
15442244 35 18339361859979190560
15536298 74 18343020012817077912
15775835 57 18411142467096778149
16945 1 18338797797434210054
17844478 74 17967541164102883625
18186145 218 18040429992762329399
193761 8 13727112324404397703
20201158 50 18341332193153255918
20645477 70 18413386518858241439
21501502 16 18339358668591844150
2334 1 18338799047333009706
23402539 116 18130495337190819765
23402655 69 18342446029335539637
23463225 33 18408884018947966794
23552423 10 18261110828479482606
23559900 14 18342459236586645878
2748010 2 18338518641787325118
5104073 3 18410293631235117227
528886 8 18411414012035169619
53812653 166 18199746006765720320
63268167 104 18412831312598667640
69090 78 18342168964910433495
7364860 26 18343301474998544472
8809292 202 18261117369630525499

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.52
1.81
0.59
0.63
0.02
0
-0.41
0
-0.4
0
-0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.06

> <PUBCHEM_SHAPE_VOLUME>
136.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027269: 6-Methylumbelliferone

Structure for CHEM027269: 6-Methylumbelliferone