ContaminantDB: Showing structure for CHEM015782: 1,5-Pentanediol, 3-methyl-

20524
  -OEChem-10101916203D

22 21  0     0  0  0  0  0  0999 V2000
   -2.5741   -1.0001   -0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -1.2390   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9020   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.4027    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -0.0574   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    2.3002   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.9883    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.3202    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    1.0044   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    1.1170    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.4078    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    0.3485   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -1.0127   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.0083    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    2.3075    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    2.6729   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -1.2667    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.7539    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.7631    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.5966    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.3328   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -1.3915    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  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  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
5
32
22
25
11
37
23
10
16
27
26
8
6
18
15
35
21
31
20
3
33
12
28
4
24
36
2
17
13
29
7
14
19
34
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
21 0.4
22 0.4
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000502C00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9481

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17108682987392675405
18185500 45 18335994128651150291
20651381 22 17846214513979684616
20653085 51 11747221212472100438
21040471 1 17543922200100074860
23552333 60 17842016655978636969
23552449 1 18267299833625054092
23552449 11 18268147741630926593
29004967 10 18263081166085184736

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.23
1.82
0.86
0.43
1.09
0
-2.28
-0.03
0.25
0
-0.17
-0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.994

> <PUBCHEM_SHAPE_VOLUME>
100.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015782: 1,5-Pentanediol, 3-methyl-

Structure for CHEM015782: 1,5-Pentanediol, 3-methyl-