C16H31N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0DZ2
FormulaC16H31N3O3
IUPAC InChI Key
ARDSKJREWNXGDU-QWHCGFSZSA-N
IUPAC InChI
InChI=1S/C16H31N3O3/c1-9(2)17-14(20)8-13(16(22)19-11(5)6)12(7)15(21)18-10(3)4/h9-13H,8H2,1-7H3,(H,17,20)(H,18,21)(H,19,22)/t12-,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(NC(=O)C[C@H]([C@@H](C(=O)NC(C)C)C)C(=O)NC(C)C)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID248408
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) >500 500 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 Time0:02:04 (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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