N-Benzoyl-D-phenylalanine | C16H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I5W0
FormulaC16H15NO3
IUPAC InChI Key
NPKISZUVEBESJI-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m1/s1
IUPAC Name
(2R)-2-(benzoylamino)-3-phenylpropanoic acid
Common NameN-Benzoyl-D-phenylalanine
Canonical SMILES (Daylight)
OC(=O)[C@H](NC(=O)c1ccccc1)Cc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306547
ChemSpider ID629789
ChEMBL ID 302649
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.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 13:12:08 (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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