(+)-Piperitone | C10H16O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_O73
FormulaC10H16O
IUPAC InChI Key
YSTPAHQEHQSRJD-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1
IUPAC Name
(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Common Name(+)-Piperitone
Canonical SMILES (Daylight)
CC1=CC(=O)[C@@H](CC1)C(C)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID8031
ChemSpider ID55294
Visibility Public
Molecule Tags alkane alkene ATB3.0 validation ketone Mobley et al. SAMPL4

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 Time6:52:54 (hh:mm:ss)

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -19.5 +/- 1.4 kJ.mol-1
Experimental Solvent water
Experimental Value -18.9 +/- 0.4 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

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Calculated Solvation Free Energy

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