C17H23NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B8UN
FormulaC17H23NO2
IUPAC InChI Key
VZSSZJYATKYRAM-STTHAQSSSA-N
IUPAC InChI
InChI=1S/C17H23NO2/c1-17(2,19)12-15-16(18-10-6-3-7-11-18)13-8-4-5-9-14(13)20-15/h4-5,8-9,12,16,19H,3,6-7,10-11H2,1-2H3/b15-12+/t16-/m0/s1
IUPAC Name
(1E)-2-methyl-1-[(3S)-3-piperidin-1-yl-3H-1-benzofuran-2-ylidene]propan-2-ol
Common Name
Canonical SMILES (Daylight)
CC(/C=C\1/Oc2c([C@@H]1N1CCCCC1)cccc2)(O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727274
ChEMBL ID 1495212
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time2:22:25 (hh:mm:ss)

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