C17H23NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VGV1
FormulaC17H23NO2
IUPAC InChI Key
BKQAVNYMOZGBMJ-JJXSEGSLSA-N
IUPAC InChI
InChI=1S/C17H23NO2/c1-18-13-9-6-10-15(18)16(17(19)20-2)14(11-13)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-11H2,1-2H3/t13-,14+,15+,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1[C@H]2CCC[C@H](N2C)C[C@@H]1c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754990
ChEMBL ID 3350872
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:34:19 (hh:mm:ss)

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