3D structure for (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone (DB03234)

445986
  -OEChem-10051720113D

49 51  0     1  0  0  0  0  0999 V2000
    8.1740    3.1351    0.5159 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.3922   -1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    0.6974    0.0728 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6659   -0.1347    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.3131    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -0.6419    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.8134    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.5743    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.7862    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.7396    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.6210    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7122    0.8991    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    0.0890   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -2.0250   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.2326    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1443   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -2.1904   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    0.0672    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -1.3170   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3698    1.7983   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.2334   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -0.1613    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.6494   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941    1.4293   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.8512    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    1.6618   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    1.7628    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -1.1126    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    0.3368    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -2.4352    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    1.7796    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -2.7355    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.4992   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8099    1.3808    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2413   -0.0612    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307    0.7353   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.8800   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932   -0.0668   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -2.8565   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    1.1825    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -3.1417   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.9044    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9916    2.8141   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -0.8689    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    0.5741   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8125    0.4303   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8297    2.1303   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615    0.9160    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    2.3641   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YATCZCSDJCQNAL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(CC=C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3

> <INCHI_KEY>
YATCZCSDJCQNAL-UHFFFAOYSA-N

> <FORMULA>
C24H22BrNO

> <MOLECULAR_WEIGHT>
420.342

> <EXACT_MASS>
419.088476978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9651116687033485

> <JCHEM_AVERAGE_POLARIZABILITY>
44.212661519793485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4'-(4-bromobenzoyl)-[1,1'-biphenyl]-4-yl]methyl}(methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.521223430999999

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.441897368791409

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
117.09790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone (DB03234)

Structure for (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone (DB03234)