3D structure for N-(2-Aminoethyl)-1-aziridineethanamine (DB15643)

98888
  -OEChem-03232014203D

24 24  0     0  0  0  0  0  0999 V2000
   -2.6056   -0.1778   -0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.4062    0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -0.3188   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    0.5240   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -0.7509    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.4888    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.2704   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -0.3002   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.3991    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.4808   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.4517    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.7050    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.6533    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    1.4996   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.6209    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -1.2951    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -0.3291   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.4660    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -0.3289   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -1.3360    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    0.4437    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    1.4293   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -0.3760   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -1.2813    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCNCCN1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2

> <INCHI_KEY>
XJNAQZHMIAKQOK-UHFFFAOYSA-N

> <FORMULA>
C6H15N3

> <MOLECULAR_WEIGHT>
129.207

> <EXACT_MASS>
129.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.533510387706152

> <JCHEM_AVERAGE_POLARIZABILITY>
15.710816606517483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)[2-(aziridin-1-yl)ethyl]amine

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.1427427013333338

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.783659649996467

> <JCHEM_POLAR_SURFACE_AREA>
41.06

> <JCHEM_REFRACTIVITY>
38.69330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-carboxy-2-{3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl}ethyl]amino}-4-methylpentanoic acid

> <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-(2-Aminoethyl)-1-aziridineethanamine (DB15643)

Structure for N-(2-Aminoethyl)-1-aziridineethanamine (DB15643)