ContaminantDB: Showing structure for CHEM044570: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

3653116
  -OEChem-10201901533D

26 28  0     0  0  0  0  0  0999 V2000
    5.3732    0.5137   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.8131    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.3714    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.5802    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.8330    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.8299    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.5202    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    0.5248    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    1.6764    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -1.7607    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    0.9170   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -1.7791   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.8818   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.3607    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.0113   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -1.4110   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -0.0701   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.3885    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    2.4979   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -2.8300    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.9785   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -2.8445   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    1.9243   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184   -2.1134    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -2.1688   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121    0.2427   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3653116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 0.4
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.6
4 -0.55
5 0.1
6 0.1
7 0.12
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
6 5 7 10 11 14 15 rings
6 6 8 12 13 16 17 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0037BDFC00000001

> <PUBCHEM_MMFF94_ENERGY>
74.4364

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340201895447646560
10616163 171 18412266129278310342
10618630 7 18409449184803735167
10967382 1 18338799030042240807
11132069 177 18411979161022330979
11806522 49 18408041823147988076
12032990 46 18410015463652385299
12236239 1 17821727243784573872
13140716 1 18194968662712115513
13214271 11 18341891913670923063
13221675 6 18411418405834263998
13583140 156 14117799085710510399
13862211 1 18410850005641476398
14115302 16 17895484707925451255
15196674 1 18410573950802307750
15442244 35 18121216481096701874
15536298 74 18342458127788900582
16945 1 18338517421990076771
17492 89 18336826373144513682
17802600 8 18412822495363144112
17804303 29 18342741840237896121
18522853 276 18411136943895312658
200 152 18131346427831138631
20510252 161 18271526381759654872
21029758 11 18341607140401980377
21267235 1 18338244846275702959
21501502 16 18265615386169227914
221490 88 18046913954945241827
2297311 6 18271257074968411300
2334 1 18338517559703531719
23402539 116 18341043103278611966
23402655 69 18412540981520653383
23463225 33 18409731772293013519
23557571 272 18272661150984817190
23559900 14 18196929977346356962
26918003 58 17894630383069406187
2748010 2 18195240242284674857
2871803 45 18408319969345858686
3312278 4 18409449184956735443
335352 9 18194402178248471039
34934 24 18410004421265184447
350125 39 18410574037588520112
4214541 1 18338798910194730084
474 4 17168998940424688060
474229 33 18411135870670492230
5104073 3 18411418367422236842
537710 114 18409454712453226813
58051976 378 18411982451484361524
7364860 26 18196653123195398169
8809292 202 18261115200809087115
9709674 26 18411706452290636494

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
8.66
2.18
0.6
4.25
0.58
0
-1
0
-0.81
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.445

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044570: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

Structure for CHEM044570: 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one