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

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_O70
FormulaC10H16O
IUPAC InChI Key
AZOCECCLWFDTAP-RKDXNWHRSA-N
IUPAC InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
IUPAC Name
(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
Common Name(+)-DIHYDROCARVONE
Canonical SMILES (Daylight)
CC(=C)[C@@H]1CC[C@H](C(=O)C1)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID8028
ChemSpider ID20869
ChEMBL ID 2268553
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:

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time6:50:58 (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 -14.6 +/- 1.2 kJ.mol-1
Experimental Solvent water
Experimental Value -15.7 +/- 0.9 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

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Calculated Solvation Free Energy

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