ContaminantDB: Showing structure for CHEM043155: (2E)-3,7-dimethylocta-2,6-dien-1-amine

160248
  -OEChem-10101914563D

30 29  0     0  0  0  0  0  0999 V2000
    2.4006    2.4907    0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.9206    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.7237    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -1.0207    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.3654    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.1673    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.5803   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.5585   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.0963   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.9221    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.3321   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -1.7466    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.9697    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -2.4641    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -1.9634   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.1390    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    0.4813    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -1.0455   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -1.5018   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -2.6097   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.8598    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    1.0105   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.7249   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    2.0411    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    2.0429    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -0.3594   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.0448   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.2679   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    2.6283    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    2.7297   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  3  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
42
41
18
72
69
61
37
16
54
14
48
28
57
45
53
17
49
2
58
70
23
12
9
39
62
11
32
7
44
33
6
71
63
25
67
34
64
35
24
56
3
4
1
27
15
22
13
50
21
36
19
55
59
40
29
43
38
60
66
47
20
52
46
68
30
65
10
51
26
8
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.99
10 0.14
11 0.14
16 0.15
17 0.15
2 0.14
29 0.36
3 0.14
30 0.36
4 -0.28
5 -0.29
6 -0.29
7 -0.28
8 0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 8 hydrophobe
3 7 10 11 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000271F800000005

> <PUBCHEM_MMFF94_ENERGY>
10.6565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18410571812056501888
10857977 72 16155423882944474193
13618510 140 18408884044480770532
13839132 238 18335993046530355798
14251711 518 17836921209689449049
15775835 57 17894912897306603617
19973954 147 18411423907671494067
20233049 118 17683250166082693086
20304884 271 18411703205131635577
20605781 55 18409724092733648457
20653085 51 18128542574395958067
21028194 46 18267589189908600232
21041028 32 16821931115304746443
21524375 3 18337945813641069106
21947302 44 18411416198294855514
220403 375 18190726708429623338
230 275 18337942385961898003
23211744 41 18265059200673714594
23419403 2 12338413101253064319
549884 4 18125444107357432949
8050 44 18334285492003238645
81228 2 17679043701025817355

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.44
2.49
1.15
0.69
0.73
0.43
2.65
0.54
-1
-0.35
0.29
-0.27
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.339

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043155: (2E)-3,7-dimethylocta-2,6-dien-1-amine

Structure for CHEM043155: (2E)-3,7-dimethylocta-2,6-dien-1-amine