(4R,6R)-6-[2-(2,4-Dichlorophenyl)ethyl]-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one | C14H16Cl2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H7MC
FormulaC14H16Cl2O3
IUPAC InChI Key
YHUAWSMWEWKJFW-BXUZGUMPSA-N
IUPAC InChI
InChI=1S/C14H16Cl2O3/c1-14(18)7-11(19-13(17)8-14)5-3-9-2-4-10(15)6-12(9)16/h2,4,6,11,18H,3,5,7-8H2,1H3/t11-,14-/m1/s1
IUPAC Name
Common Name(4R,6R)-6-[2-(2,4-Dichlorophenyl)ethyl]-4-hydroxy-4-methyltetrahydro-2H-pyran-2-one
Canonical SMILES (Daylight)
O=C1O[C@H](CCc2ccc(cc2Cl)Cl)C[C@@](C1)(C)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309216
ChemSpider ID23201725
ChEMBL ID 332558
Visibility Public
Molecule Tags

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 Time7 days, 3:18:44 (hh:mm:ss)

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