3D structure for N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide (DB07738)

25134253
  -OEChem-10051721083D

52 53  0     0  0  0  0  0  0999 V2000
   -3.5426    4.0186    0.2648 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    4.0071   -0.3139 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262   -0.9707   -1.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -1.9698    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.8726   -1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.1414    0.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.9134    0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -1.8428   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.1210   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -2.6235    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.3027   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -1.7553    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.3584    1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    0.2153    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -0.5539   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.4417    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.6182    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.5972    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.7339    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -0.0697   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    2.1459    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    1.3124   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    2.4835   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -2.6109   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019   -0.2314   -1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -2.5517   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.8651   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -0.4624   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -3.0409    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -3.4729    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.5393    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.1228   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -2.4002    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -0.9912    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.4402    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.9938    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.5063    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    0.6626   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -0.0335    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.2474    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.5271    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    2.3853    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    1.7927   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.8536   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.7501   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -3.4409   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -1.9357   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -3.0244   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    4.3657   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887   -1.0195   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226    0.4158   -2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5795    0.2959   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  2 49  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  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
 24 48  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(CN2CCC(CC2)NC(=O)CCCS)=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)

> <INCHI_KEY>
HESMISSJMKCCAV-UHFFFAOYSA-N

> <FORMULA>
C18H27BrN2O3S

> <MOLECULAR_WEIGHT>
431.388

> <EXACT_MASS>
430.092576077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.30230212104452375

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19630199398794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.3578723673333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14705163246858

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196586695172439

> <JCHEM_PKA_STRONGEST_BASIC>
6.638081993953387

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
107.16069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-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 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide (DB07738)

Structure for N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide (DB07738)