3D structure for 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- (DB08436)

448968
  -OEChem-10051721203D

43 46  0     0  0  0  0  0  0999 V2000
    4.5094    0.5232    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -0.3723   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.4115   -0.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.0471   -0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.0181   -0.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -3.2827    0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -3.9300    0.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.6520   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.1665   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    2.5094    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.2637   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -0.7694   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -1.6605    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    3.8103    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.8175   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.9220    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.2952   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.9603    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    0.4968    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    4.6509    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -0.0146   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.1286   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -2.3060    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -0.0294    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.1919   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    1.4022   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    2.7373    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    1.9465    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.1078   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    1.6492   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    4.3907   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    3.5873   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.3212    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.2136   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    5.5771    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    4.1102    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    4.9177    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585   -0.5322   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -2.5994    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -0.9324    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357    0.7048    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -4.8675    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -3.6917    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 23  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7 18  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
JCDXXNIRWRRGBX-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0047742330390161515

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01945987173683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2H-1,3-benzodioxol-5-yl)methyl]-9-butyl-9H-purin-6-amine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5972003683333336

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560640651321563

> <JCHEM_PKA_STRONGEST_BASIC>
3.707857614116325

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
90.29910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 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 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- (DB08436)

Structure for 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- (DB08436)