C12H19NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UGES
FormulaC12H19NO3
IUPAC InChI Key
DIAWKQUBQXJYCS-QPEQYQDCSA-N
IUPAC InChI
InChI=1S/C12H20NO3/c1-6-7(10(15)16)13-9(14)8-11(2,3)12(8,4)5/h8,13H,6H2,1-5H3,(H,15,16)/b13-7-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC/C(=[NH]/C(=O)C1C(C)(C)C1(C)C)/C(=O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303736
ChEMBL ID 274086
Visibility Public
Molecule Tags

Force Field Parameters

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 5:58:03 (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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