T3DB: Showing structure for T3D2225: 2-(Chloroacetyl)dibenzofuran

2757441
  -OEChem-10171907463D

26 28  0     0  0  0  0  0  0999 V2000
   -5.2794    1.7693   -0.7469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -1.7153   -0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -0.5209    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.0196    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    0.5209    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -1.3902   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5590   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.5004    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -0.3798    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -2.2897   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.8036    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.7501   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -0.4541   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.9403    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.8298   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.1438    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    1.5705   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    1.5655    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -3.3515   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.6771    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -2.4255   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -1.3203   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    2.9266    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    0.9655   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    2.2699    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    1.8182   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2757441

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.42
17 0.35
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
6 0.14
7 0.14
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
002A134100000001

> <PUBCHEM_MMFF94_ENERGY>
39.6578

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410571816520189733
10411042 1 17258497743521886503
10608611 8 18411699932403303792
10967382 1 18412829079611227864
11471102 20 18341894056764430662
11543360 7 14979951505814287384
122479 349 18334579074360751506
12403259 415 18340770428790221481
12500047 106 18341046419088017432
12507560 40 18261117374362933291
12596602 18 14273752728336306397
12730499 353 18336550400774159155
13140716 1 18339637966584593002
13380535 76 18342461464852155390
13583140 156 17095789014744483041
14123255 52 18410571790581405455
14897335 6 18341894116735925046
15196674 1 18411138047501402113
15219456 202 18408887321656368221
16945 1 18413393120544682882
17834072 32 18410573976978631293
18186145 218 18201450167793653224
20645477 56 18340490087563310752
20645477 70 18201439112632587119
21267235 1 18340217374488916170
21501502 16 18268707397661170310
21524375 3 18413392059371295155
231179 274 18334857190693986197
23227448 37 18341048622601380533
23402539 116 18271799133657663829
23402655 69 18201716228544344805
23559900 14 18131355224483173990
25 1 18411696565090895502
2748010 2 18269566085829578206
335352 9 18411136892851746534
34934 24 18411130347157835914
3545911 37 18271250512094793992
495365 180 17417800782153749832
5104073 3 18408324380145208891
633830 44 17749107837727391058
6430166 295 18410571803635235888
69090 78 18342457083842978223
7364860 26 18343025446004065654
7832392 63 18339077198353140988
9709674 26 18341901830529318110

> <PUBCHEM_SHAPE_MULTIPOLES>
339.98
9.28
2.26
0.69
4.62
0.2
-0.01
-5.67
-0.64
0.26
-0.19
0.28
-0.05
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.431

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2225: 2-(Chloroacetyl)dibenzofuran

Structure for T3D2225: 2-(Chloroacetyl)dibenzofuran