4-Methylpentan-2-one | C6H12O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V4XF
FormulaC6H12O
IUPAC InChI Key
NTIZESTWPVYFNL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
IUPAC Name
4-Methylpentan-2-one
Common Name4-Methylpentan-2-one
Canonical SMILES (Daylight)
CC(CC(=O)C)C
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID30245
Tautomer Group IDNone
ChemSpider ID7621
ChEMBL ID 285323
Visibility Public
Molecule Tags alkane ATB3.0 validation Boulanger et al. Dodda et al. Gerber ketone Marenich et al. Mobley et al.

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time7:12:42 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (1-2 of 2)

Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -10.6 +/- 0.9 kJ.mol-1
Experimental Solvent water
Experimental Value -12.8 +/- NA kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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