ContaminantDB: Showing structure for CHEM017692: 7-(Dimethylamino)-4-methylcoumarin

6867
  -OEChem-10091912473D

28 29  0     0  0  0  0  0  0999 V2000
   -1.3151   -1.5532   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -2.1528   -0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -0.3493   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.8134    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0343    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.5295   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.1455    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.9314   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    1.7709    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    1.3833    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.1512   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    2.5801    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.5228   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -1.6152    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -1.2701   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -1.9909   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    2.8331    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    2.1632    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    0.3602    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    3.1432   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    3.0522    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    2.6768    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.3167    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.9754   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.0326   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.8102    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -1.6212    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -2.4392   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  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
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6867

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 -0.14
12 0.14
13 0.37
14 0.37
15 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.84
4 0.03
5 0.1
6 0.08
7 -0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 1 4 6 7 11 15 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001AD300000002

> <PUBCHEM_MMFF94_ENERGY>
61.6757

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18262511490366179722
10608611 8 18342171172339273632
10616163 171 18411984628880182894
10967382 1 18051131384842848785
11132069 177 18339355250172286600
11769659 78 18409443708789121378
11806522 49 18336545044348677814
12032990 46 18341617039927012366
13140716 1 18341891874678847808
13380535 76 18126280848870640845
13760787 19 18261398797789382844
14144814 61 18411136931105414834
14325111 11 18410012100719366240
14965852 173 18411699880958661281
15196674 1 18410573976577347298
15375462 189 18260267421477627874
15442244 35 18336826386371273880
15536298 74 18199468934262382552
15669948 3 18413103957391818278
16945 1 18412263909022752817
17804303 29 18343305880959971361
18186145 218 16371013975303145538
19422 9 18333452019534922106
200 152 17988634234004231503
20281475 54 18335981991516501418
20510252 161 18272653458503185512
20871998 184 18202565085680220911
21267235 1 18409739439021062138
21501502 16 18409452500603136996
21501925 9 18339349872799340018
2334 1 18339641255991607576
23402539 116 18271515413220282933
23463225 33 18336546023796478014
23557571 272 18272664450020769684
23559900 14 18127692626655140598
2748010 2 18268982249434463053
3312278 4 18341334409530298104
335352 9 18122343467598238852
5104073 3 18411417285343523450
54173680 148 18411136909556660313
57096353 35 18261960746994514062
633830 44 16443637783396085428
7364860 26 18054227901945668240
8809292 202 18334579083262097971
9709674 26 18199751345352111958

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.79
2.31
0.65
4.34
0.2
0
-1.45
-0.24
-1.76
0.09
0.19
0.01
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.188

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017692: 7-(Dimethylamino)-4-methylcoumarin

Structure for CHEM017692: 7-(Dimethylamino)-4-methylcoumarin