4-Hydroxy-2,2,7-trimethyl-3,4-dihydro-2H-pyrano[3,2-g]quinoline-5,10-dione | C15H15NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V899
FormulaC15H15NO4
IUPAC InChI Key
YIMVNPNFSCHJGD-SECBINFHSA-N
IUPAC InChI
InChI=1S/C15H15NO4/c1-7-4-8-11(16-6-7)13(19)14-10(12(8)18)9(17)5-15(2,3)20-14/h4,6,9,17H,5H2,1-3H3/t9-/m1/s1
IUPAC Name
Common Name4-Hydroxy-2,2,7-trimethyl-3,4-dihydro-2H-pyrano[3,2-g]quinoline-5,10-dione
Canonical SMILES (Daylight)
CC1=[CH]=[N]=C2C(=C1)C(=O)C1=C(C2=O)OC(C[C@H]1O)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335326
ChemSpider ID330570
ChEMBL ID 1970282
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:28:02 (hh:mm:ss)

Similar compounds (1-1 of 1)

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