3D structure for [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL (DB07906)

10822243
  -OEChem-10051721113D

27 28  0     1  0  0  0  0  0999 V2000
   -4.7704   -1.0922    0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -0.8714    0.0394 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0407    1.2846    0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    1.5270   -0.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.1017    0.0822 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8483    0.3018    0.2341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9968   -0.8946   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -0.6275   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.6916   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.8491    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.0890   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -1.6910   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.9231    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -0.1430    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -1.4483   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.3943    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.1435   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.7710    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    2.1909    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    2.6799   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    2.3064   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.0198   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    0.9264    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -2.7135   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    1.9502    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.3027   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -1.2081    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB07906

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1

> <INCHI_KEY>
RNUCRXHRBPLYTA-SECBINFHSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9161729161377528

> <JCHEM_AVERAGE_POLARIZABILITY>
20.736516524735737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.8811323993333335

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.108653321286324

> <JCHEM_PKA_STRONGEST_BASIC>
8.038591991157144

> <JCHEM_POLAR_SURFACE_AREA>
75.39999999999999

> <JCHEM_REFRACTIVITY>
54.8986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 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 [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL (DB07906)

Structure for [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL (DB07906)