[(2S)-2-Amino-3-oxopropyl]malonicacid | C6H7NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)S4VC
FormulaC6H7NO5
IUPAC InChI Key
BNOPCVOBPMHOGG-VKHMYHEASA-N
IUPAC InChI
InChI=1S/C6H9NO5/c7-3(2-8)1-4(5(9)10)6(11)12/h2-4H,1,7H2,(H,9,10)(H,11,12)/t3-/m0/s1
IUPAC Name
Common Name[(2S)-2-Amino-3-oxopropyl]malonicacid
Canonical SMILES (Daylight)
O=C[C@H](CC(C(=O)[O-])C(=O)[O-])N
Number of atoms19
Net Charge-2
Forcefieldmultiple
Molecule ID307307
ChemSpider ID26326318
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 Time17:39:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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