C11H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9BMA
FormulaC11H19NO4
IUPAC InChI Key
DLADYBKAKFMQTD-WLDSJTMESA-N
IUPAC InChI
InChI=1S/C11H20NO4/c1-4-9(11(14)15)12-10(13)7-8(2)5-6-16-3/h8,12H,4-7H2,1-3H3,(H,14,15)/b12-9+/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC[C@H](CC(=O)/[NH]=C(\CC)/C(=O)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303757
ChEMBL ID 12017
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 7:36:42 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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