ContaminantDB: Showing structure for CHEM043746: 1-methyl-3-isobutylxanthine

3758
  -OEChem-09292106233D

30 31  0     0  0  0  0  0  0999 V2000
    0.7497   -2.4962   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.4174    0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.1704   -0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -1.4852    0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    2.1553    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.2591   -0.4738 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.0212   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.0412    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.9558   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    0.8637    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.4581   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -1.2526    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.2421    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.3632    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -2.8115    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    2.9586   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.8751   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.8723   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.1423   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.2570    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -2.1302    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.3630    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.1482    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    2.1756    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    1.3301    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    2.4643    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.7697    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -3.3523    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -3.3564   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    4.0367   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3758

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.24
11 0.69
14 0.71
15 0.3
16 0.04
2 -0.57
26 0.27
3 -0.42
30 0.15
4 -0.42
5 0.03
6 -0.57
7 0.3
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 donor
3 5 6 16 cation
3 8 12 13 hydrophobe
5 5 6 9 10 16 rings
6 3 4 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00000EAE00000001

> <PUBCHEM_MMFF94_ENERGY>
24.6505

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338521961786352519
12382932 28 18196649811901778408
12423570 1 11092286107565218894
13140716 1 18195255635632028443
13172582 1 18339370767662319059
13380535 76 17977656511790281533
15076042 46 18335974264796521970
15852999 172 17536856798419903549
16945 1 18411144627491572055
17804303 29 18267304231993364046
193761 8 17761218717578328039
20510252 161 18270684168938127344
20559304 39 17689722277828336911
20645477 70 17403743744941949095
20871998 184 18410855421521117356
21501502 16 18122626046154716886
21650355 55 18264753515034486562
22445834 79 18041551439273493522
2334 1 17835249213386050975
23388829 49 17407947147386105462
23402539 116 18341598305427445015
23419403 2 17470405949015703509
23463225 33 18335423490700799338
2748010 2 18196943385759163919
2897 32 16680909475907239485
5255222 1 17255132142438479109
58807428 26 17976255742587451067
7364860 26 17476649049042103053
81228 2 18411145727119224705

> <PUBCHEM_SHAPE_MULTIPOLES>
297.61
4.2
3.16
0.9
1.46
0.39
0.03
-0.85
1.37
-1.39
-0.11
0.46
-0.05
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.004

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043746: 1-methyl-3-isobutylxanthine

Structure for CHEM043746: 1-methyl-3-isobutylxanthine