3D structure for (3s)-2,3,4,5-Tetrahydropyridin-3-Amine (DB04504)

445281
  -OEChem-10051720363D

17 17  0     1  0  0  0  0  0999 V2000
   -2.4137   -0.0672    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.1885   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.0004    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3669    1.2399   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.2370   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    1.3016    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.0484    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.0446    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    2.1540    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    1.2049   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -2.1292    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -1.3785   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.7200    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.9558   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.0461    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    0.7457    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294   -0.8844    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(N)CCC=NC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1

> <INCHI_KEY>
SEECZTVWJNGUEJ-RXMQYKEDSA-N

> <FORMULA>
C5H10N2

> <MOLECULAR_WEIGHT>
98.1463

> <EXACT_MASS>
98.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.588351194209651

> <JCHEM_AVERAGE_POLARIZABILITY>
10.97015753968048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-2,3,4,5-tetrahydropyridin-3-amine

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.6558381623333335

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.71422934765533

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
29.1874

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3s)-2,3,4,5-Tetrahydropyridin-3-Amine (DB04504)

Structure for (3s)-2,3,4,5-Tetrahydropyridin-3-Amine (DB04504)