3D structure for 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione (DB03077)

4476954
  -OEChem-10051720083D

45 45  0     0  0  0  0  0  0999 V2000
    1.4896   -2.8155   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -2.0390    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.4981   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    3.1281    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    3.9525    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.1406   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    1.0538   -0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.1653   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.7492   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -2.7593    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.1855   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.5521    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -3.3626    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    2.5076    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -3.3744    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.9065    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.9896    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -0.5457    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    0.8374   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    0.8186   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    2.2160   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -2.1719   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -2.7960   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.3845   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.7648   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -3.7737    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -2.1615    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    0.1390   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -4.3825    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.7391    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -3.8166    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -3.9605   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -2.5800   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -2.4175    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.1206   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.0459    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    1.4199    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.2934   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020    0.1969   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815    0.3380    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    1.5870    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    0.0944   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550    2.8430    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724    2.6988   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9147    2.1728   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

> <INCHI_KEY>
ZUVPNXOKAPTNLU-UHFFFAOYSA-N

> <FORMULA>
C14H24N2O5

> <MOLECULAR_WEIGHT>
300.3508

> <EXACT_MASS>
300.168521888

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.195983144594956e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48122442538997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.279456653999999

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.4643536606527

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.350151814679748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6669799930679856

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
80.15329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione (DB03077)

Structure for 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione (DB03077)