3D structure for Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin (DB02339)

447560
  -OEChem-10051719533D

56 58  0     1  0  0  0  0  0999 V2000
   -7.4872   -1.5890    1.4086 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    2.6171    0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    1.7714   -2.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -2.7048   -0.4487 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.8270   -0.2113    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -1.4979    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    1.0166    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.7559    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    2.3039    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.5197   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -3.0466    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -3.6077   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.2534   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    2.1719    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    1.7829   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    0.9030   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    2.2525   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    1.1819    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    1.6463    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -2.4961   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.3191   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.2371   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    0.9745    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.9052   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -3.2504   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524    0.4059    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -1.4739   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006   -0.8183    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -0.2711   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -0.1329   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.4206    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204   -1.5945    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.9297    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588    1.0576    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -3.6510    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -2.8181   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089    2.2849   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691    3.1426    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    3.4711   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.7259   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -2.6004    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -4.1302    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -4.6513   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -3.5493   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -3.3214   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    2.6799   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7746    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    1.5922    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -1.4172   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.1655   -2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    1.9312    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.4350   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -4.3312   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -2.7893   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    0.9300    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -2.4291   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 20  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCCCCCOC1=CC=C2C(OC=C2C2=CC=C(Br)C=C2)=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3

> <INCHI_KEY>
JYNZIOFUHBJABQ-UHFFFAOYSA-N

> <FORMULA>
C24H28BrNO2

> <MOLECULAR_WEIGHT>
442.389

> <EXACT_MASS>
441.130341792

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961934824140304

> <JCHEM_AVERAGE_POLARIZABILITY>
47.78572787395272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
6.607030024

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815838652855

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
120.0151

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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 Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin (DB02339)

Structure for Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin (DB02339)