3D structure for N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE (DB06859)

657007
  -OEChem-10051720523D

54 55  0     0  0  0  0  0  0999 V2000
   -2.3372   -5.0975    1.7041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.1883    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -2.8387   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -0.0765   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.0606    0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    1.0139   -0.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.5976    1.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    2.9288    0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    2.2250   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    2.6694    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.9899   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    3.5985   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    2.9729   -2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.2080    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.1291    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -1.4159    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.2779    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.5115   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.5097    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    3.3775    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -2.7311   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -3.7291    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -3.8399    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.6679   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -2.0864   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -0.8879   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.7894    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    3.0578   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.8840    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    3.1894    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.1530   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.9696   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    3.7182   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    4.5931   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    3.7424   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.4422   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    0.2938    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.4349   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    2.1415    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.6751   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -2.4272    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    3.5591    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    4.1166    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -4.7868    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.0964   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -1.0397   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -2.7334   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -2.6936   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -1.2360   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -0.2958   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    2.2522    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.7969    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216    3.1964   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    3.5341    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 27  2  0  0  0  0
  7 27  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 27  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06859

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NOCCCOC1=CC(Cl)=CC(=C1)C(=O)N(CC=C)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)

> <INCHI_KEY>
XWIUMAPBZWNFNV-UHFFFAOYSA-N

> <FORMULA>
C19H27ClN4O3

> <MOLECULAR_WEIGHT>
394.896

> <EXACT_MASS>
394.177168457

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985920283814053

> <JCHEM_AVERAGE_POLARIZABILITY>
41.667030827447576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.8947714516666663

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.409847959333746

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.22544198596234

> <JCHEM_PKA_STRONGEST_BASIC>
9.850790524806811

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
127.26859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-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-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE (DB06859)

Structure for N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE (DB06859)