2,2,6-Trimethyl-3,4-dihydro-2H,5H-pyrano[3,2-c]quinolin-5-one | C15H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VDUQ
FormulaC15H17NO2
IUPAC InChI Key
QKYGYGWDLFBXPC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-7H,8-9H2,1-3H3
IUPAC Name
2,2,6-trimethyl-3,4-dihydropyrano[5,6-c]quinolin-5-one
Common Name2,2,6-Trimethyl-3,4-dihydro-2H,5H-pyrano[3,2-c]quinolin-5-one
Canonical SMILES (Daylight)
CC1(Oc2c(c(=O)n(C)c3c2cccc3)CC1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304207
ChemSpider ID528757
ChEMBL ID 22966
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:56:48 (hh:mm:ss)

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