N-Hydroxy-2-(4-isobutylphenyl)-N-methylacetamide | C13H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FEW6
FormulaC13H19NO2
IUPAC InChI Key
JGCRJXZVXWNIEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H19NO2/c1-10(2)8-11-4-6-12(7-5-11)9-13(15)14(3)16/h4-7,10,16H,8-9H2,1-3H3
IUPAC Name
Common NameN-Hydroxy-2-(4-isobutylphenyl)-N-methylacetamide
Canonical SMILES (Daylight)
ON(C)C(=O)Cc1ccc(CC(C)C)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306596
ChemSpider ID23158611
ChEMBL ID 307568
Visibility Public
Molecule Tags

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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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, 3:26:15 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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