3D structure for N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine (DB04633)

5494411
  -OEChem-10051720393D

41 40  0     0  0  0  0  0  0999 V2000
    0.6200   -0.3571    0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.4247    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.3596   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -0.3917    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.4607    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.4773    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -0.3585    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.4454   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    0.4952    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344    0.3573   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7505   -0.5652    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661    0.4385   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0479    0.2277   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016   -0.4453   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.0368    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.0571   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    1.1036   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.1144    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.1285    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    1.1225   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.0235    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -1.0041   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    1.0760   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.1049    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.9625    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    1.1258    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.1549   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -1.0463   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686    1.0169    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    0.9878   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334   -1.1880    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7269   -1.2433   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.9813    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    1.0746    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.0930   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    0.8940    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139    0.8350   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9068   -0.4504   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -1.0945    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -1.0787   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9070    0.1701   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  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 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04633

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNCCCNCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3

> <INCHI_KEY>
ZFYULDAPZWEGGQ-UHFFFAOYSA-N

> <FORMULA>
C11H27N3

> <MOLECULAR_WEIGHT>
201.3522

> <EXACT_MASS>
201.220497879

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.363755386870739

> <JCHEM_AVERAGE_POLARIZABILITY>
27.103737484897227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.434372480666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.718218018376362

> <JCHEM_POLAR_SURFACE_AREA>
36.089999999999996

> <JCHEM_REFRACTIVITY>
63.894200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-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 N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine (DB04633)

Structure for N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine (DB04633)