Phorone | C9H14O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9K65
FormulaC9H14O
IUPAC InChI Key
MTZWHHIREPJPTG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
IUPAC Name
2,6-Dimethylhepta-2,5-dien-4-one
Common NamePhorone
Canonical SMILES (Daylight)
O=C(C=C(C)C)C=C(C)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID70877
ChemSpider ID10007
ChEMBL ID 2766015
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11 days, 3:59:43 (hh:mm:ss)

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