3D structure for 4-[(2-oxo-3,4- dihydro-1H-quinolin-7-yl)oxy]butanal

56851120
  -OEChem-10261720033D

32 33  0     0  0  0  0  0  0999 V2000
    1.6491   -0.0888    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329   -1.9233   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -1.5467   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.3068    0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.3829   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.9959   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.3332    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    0.2287   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -1.0837   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280    1.9567   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.6985    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.2640    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.5884    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.6629    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2304    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    0.5065   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986   -0.3745   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.6667    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    2.2510   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    0.0743   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188    0.4635   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.2247    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.9977   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -1.7284    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.3730    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.0147   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    1.5233    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.6102    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -1.1197   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    1.3598    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.8827   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552    0.1163   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C([H])([H])C([H])([H])C2=C1C([H])=C(OC([H])([H])C([H])([H])C([H])([H])C([H])=O)C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,7,9H,1-2,4,6,8H2,(H,14,16)

> <INCHI_KEY>
UEXWWBPDALYPLF-UHFFFAOYSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.267

> <EXACT_MASS>
233.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.14532916118816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butanal

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.2039885836666664

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.100185654133544

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.511991217783983

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186347339837072

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
65.26270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal

> <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 4-[(2-oxo-3,4- dihydro-1H-quinolin-7-yl)oxy]butanal

Structure for 4-[(2-oxo-3,4- dihydro-1H-quinolin-7-yl)oxy]butanal