C13H19N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ECEH
FormulaC13H19N2O2
IUPAC InChI Key
AOCISKSPDQDYLQ-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C13H19N2O2/c1-14-8-10-7-13(16)15(9-10)11-3-5-12(17-2)6-4-11/h3-6,10H,7-9,14H2,1-2H3/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2]C[C@@H]1CC(=O)N(C1)c1ccc(cc1)OC
Number of atoms36
Net Charge1
Forcefieldmultiple
Molecule ID309250
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 Time7 days, 5:56:01 (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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