3D structure for 5-Hydroxy-N-Propargyl-1(R)-Aminoindan (DB04307)

5289289
  -OEChem-10051720323D

27 28  0     1  0  0  0  0  0999 V2000
   -3.0835    2.5873    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.2908    0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.5625    0.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7672   -1.9450   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -2.4800   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -0.1067    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.2035   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    1.1707    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -1.0446   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    1.3417    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.2424   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.2322    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    0.6225   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3191   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.6730    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -2.6406    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.8498   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.9928    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -3.1463   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    1.2263    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.0208    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.8950   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    0.3810   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -0.2973    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -1.2378    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    2.5250   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.9371   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  3  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04307

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCC2=CC=C(O)C=C12)NCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1

> <INCHI_KEY>
NRSDGDXUWMMUEV-GFCCVEGCSA-N

> <FORMULA>
C12H13NO

> <MOLECULAR_WEIGHT>
187.2377

> <EXACT_MASS>
187.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8917946234152495

> <JCHEM_AVERAGE_POLARIZABILITY>
21.11197316203243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-ol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.886101873067292

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721287846721927

> <JCHEM_PKA_STRONGEST_BASIC>
7.924822034669681

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
56.44790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 5-Hydroxy-N-Propargyl-1(R)-Aminoindan (DB04307)

Structure for 5-Hydroxy-N-Propargyl-1(R)-Aminoindan (DB04307)