C15H20N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)_WT4
FormulaC15H20N2O4S2
IUPAC InChI Key
CEMLOIUVRYRESR-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C15H20N2O4S2/c1-8(2)3-12(15(20)21)17-13(18)7-16-14(19)9-4-10(22)6-11(23)5-9/h4-6,8,12,22-23H,3,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@H](C(=O)O)NC(=O)CNC(=O)c1cc(S)cc(c1)S)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID19192
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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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:07:08 (hh:mm:ss)

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