Cannabis Compound Database: Showing structure for CDB006051 (1,2-Dihydro-3-isobutyl-1-methylpyrazin-2-one)

6428853
  -OEChem-12282222253D

26 26  0     0  0  0  0  0  0999 V2000
   -0.4835    1.9883   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.3486    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.5241   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.2757    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.1918   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -0.2587   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -1.0901    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.8336   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.8226   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -1.0018    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.8710   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    1.2850    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    0.9590    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    1.1568   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -0.5249   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -1.0339    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -1.8469    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -1.4369    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    1.8259   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.9324    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.1809   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -1.3201    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -2.9348   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.3194    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.0683    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026    1.1650   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 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
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 -0.04
11 0.02
12 0.3
2 -0.47
22 0.15
23 0.15
3 -0.62
5 0.06
6 0.39
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
6 2 3 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
006218B500000001

> <PUBCHEM_MMFF94_ENERGY>
23.8604

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271524303000439683
12251169 10 18408888446732331416
12382932 28 18411705369858183489
12932764 1 17967247581523662484
13024252 1 15502365738553492687
13839132 238 17846230903279616925
14325111 11 18413109446238482276
15076042 46 18337665296426293298
15219456 202 17917724486934521726
15669948 3 18341608265293112934
15775835 57 18410014321138233400
16945 1 18192710046832920927
17846911 113 18271520905834607817
20510252 161 18202291315906435841
20645464 45 17989496224759727766
20653085 51 13973965423792250778
20871998 184 18201162173204709431
21040471 1 18340220591561501623
22445834 79 18187077364991770250
23236772 104 18187080710749980418
23402539 116 18200865275501442967
23463225 33 18334576823787195842
23552423 10 17829329438339470733
2748010 2 18196674929245312247
369184 2 18260822700487517710
6333449 129 18272089417807321309
75552 356 18339926016586313348

> <PUBCHEM_SHAPE_MULTIPOLES>
231.12
5.17
1.8
0.85
2.37
0.14
-0.04
-1.15
-1.17
-0.87
-0.03
0.28
0.09
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.813

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006051 (1,2-Dihydro-3-isobutyl-1-methylpyrazin-2-one)

Structure for CDB006051 (1,2-Dihydro-3-isobutyl-1-methylpyrazin-2-one)