2-(4-Methoxyphenyl)-3,5,6-trimethyl-1,4-benzoquinone | C16H16O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HF4Y
FormulaC16H16O3
IUPAC InChI Key
KLUOPDNMNIMOGZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16O3/c1-9-10(2)16(18)14(11(3)15(9)17)12-5-7-13(19-4)8-6-12/h5-8H,1-4H3
IUPAC Name
2-(4-methoxyphenyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Common Name2-(4-Methoxyphenyl)-3,5,6-trimethyl-1,4-benzoquinone
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=C(C)C(=O)C(=C(C1=O)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337925
ChemSpider ID733177
ChEMBL ID 2094387
Visibility Public
Molecule Tags

Format

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, 4:55:53 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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