Cannabis Compound Database: Showing structure for CDB005718 (N,N'-Dimethyl-N,N'-diethyl-p-phenylene diamine)

553290
  -OEChem-12282221433D

34 34  0     1  0  0  0  0  0999 V2000
    2.7804   -0.3924    0.2119 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7812    0.3417    0.2797 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.3824   -0.2078    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    0.1573    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.7465    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -0.7501   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.0780    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.2607    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3111    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -1.1286    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.7244    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    1.6292    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    1.1807   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -0.8796   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.5770    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    0.4711    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.7033    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -0.5399    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.9763    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    2.2766    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -2.3303    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.0241    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2102    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -1.7006    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.3472   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    2.0262    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    1.5612    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    2.3504   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.3620   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    1.5035   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    2.0161   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.0587   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -1.1458   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.6596   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
553290

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
8
10
7
2
11
5
3
4
9
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.84
10 -0.15
11 0.37
12 0.37
19 0.15
2 -0.84
20 0.15
21 0.15
22 0.15
3 0.1
4 0.1
5 0.37
6 0.37
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
6 3 4 7 8 9 10 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>
0008714A00000006

> <PUBCHEM_MMFF94_ENERGY>
59.1902

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341605963269841483
11132069 177 18341607058190869184
11543360 7 17203330069435189236
11769659 78 18130497570231064995
11806522 49 18341042029863659911
12032990 46 18410015420465485115
12932764 1 17704348883586414523
13380535 76 18334296504689762842
13705890 14 15913332407422943188
13760787 5 18334014977740596411
14144814 61 18410293613986636592
14325111 11 18410576162736871648
14576447 43 18127961100122365703
14897335 6 18334576884454847210
14993402 34 18412544348658981855
15536298 74 18412827954498698882
16945 1 18339361984290597200
18186145 218 17385729066915785426
19026448 4 16008468732931249856
19026448 5 18343019964976377755
19422 9 18341332210343447187
20281475 54 18410854356432544491
20645477 70 18186800253654664850
21501502 16 18339924818311543424
21634736 98 17912913169990610775
231179 274 16950556722955046620
23402539 116 18342732988605535836
23402655 69 18412259515413698957
23463225 33 18336828576662352042
23557571 272 16558761109016142817
23559900 14 18343300328374281850
2748010 2 17761775473856521320
3286 77 18059840758396641906
4990 188 17774734103649048684
5104073 3 18410857633397451907
537710 114 18336551594131852976
57096353 35 18411981390120913853
633830 44 17968664817340923507

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
7.67
1.71
1
0.01
0.03
0.44
-0.2
1.93
0.25
-0.09
-0.27
-0.02
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.005

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005718 (N,N'-Dimethyl-N,N'-diethyl-p-phenylene diamine)

Structure for CDB005718 (N,N'-Dimethyl-N,N'-diethyl-p-phenylene diamine)