N-Acetyl-S-[(2-fluorophenyl)carbamoyl]-L-cysteine | C12H13FN2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K809
FormulaC12H13FN2O4S
IUPAC InChI Key
VYAAEFSXUYJSLJ-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C12H13FN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-5-3-2-4-8(9)13/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
IUPAC Name
Common NameN-Acetyl-S-[(2-fluorophenyl)carbamoyl]-L-cysteine
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)O)CSC(=O)Nc1ccccc1F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249492
ChemSpider ID26381254
ChEMBL ID 1642091
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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, 6:24:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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