3D structure for N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide (DB03449)

449021
  -OEChem-12201913383D

45 47  0     0  0  0  0  0  0999 V2000
    8.6581    0.4428    2.2595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0931    2.0796   -0.0676 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.4240   -0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -0.7404    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    1.6220   -0.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.5290    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.2052   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -1.3211    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    0.8394   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    0.6422   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -1.1343    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.3140   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -0.9407    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -1.1203   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.9335    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    0.6355    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    0.4673   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    0.4515    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.2833   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726    0.2753   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    0.4738    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3912    0.5497    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.4774    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5932    0.0025    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6513    1.3751    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -2.0627    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.1914   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    0.4393    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.3155   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -0.9049    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.5016    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.3712   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.1359    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -1.4566   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -0.7962    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -1.1164   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565    0.7714    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    0.4698   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214    0.1458   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485    0.1309   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -1.5242    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4712   -0.6270    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    1.5949   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714    2.5389   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5343    1.9979   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  2  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03449

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=N/C1=CC=C(CCN([H])CC2=CC(Cl)=CC=C2)C=C1)\C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

> <INCHI_KEY>
ZZVGLDBDDYESAB-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3S

> <MOLECULAR_WEIGHT>
369.911

> <EXACT_MASS>
369.106646052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.887125352118343

> <JCHEM_AVERAGE_POLARIZABILITY>
41.435195368273185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N'-[4-(2-{[(3-chlorophenyl)methyl]amino}ethyl)phenyl]thiophene-2-carboximidamide

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.0312205463333335

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.381320992102765

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
108.31440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <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-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide (DB03449)

Structure for N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide (DB03449)