N-[(2R)-4-Methyl-2-pentanyl]-L-alpha-asparagine | C10H20N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YRBJ
FormulaC10H20N2O3
IUPAC InChI Key
GGSSXKYFUPFZKV-SFYZADRCSA-N
IUPAC InChI
InChI=1S/C10H20N2O3/c1-6(2)4-7(3)12-10(15)8(11)5-9(13)14/h6-8H,4-5,11H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1
IUPAC Name
Common NameN-[(2R)-4-Methyl-2-pentanyl]-L-alpha-asparagine
Canonical SMILES (Daylight)
CC(C[C@H](NC(=O)[C@H](CC(=O)O)N)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338115
ChemSpider ID28528507
ChEMBL ID 2110239
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 Time16:18:30 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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