C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QCEL
FormulaC15H14N2O4
IUPAC InChI Key
WJZHWUVDDPGCHI-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H14N2O4/c18-12-3-1-10(2-4-12)9-13(15(20)21)17-14(19)11-5-7-16-8-6-11/h1-8,13,18H,9H2,(H,17,19)(H,20,21)/t13-/m0/s1
IUPAC Name
(2S)-3-(4-hydroxyphenyl)-2-(pyridine-4-carbonylamino)propanoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H](NC(=O)C1=CC=[N]=[CH]=C1)Cc1ccc(cc1)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342238
ChEMBL ID 3181990
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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Fragment-Based Charges

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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) 2000 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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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:43:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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