C15H22N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K8SG
FormulaC15H22N4O4S
IUPAC InChI Key
NLAKUDVYGRBXBJ-AUTRQRHGSA-N
IUPAC InChI
InChI=1S/C15H22N4O4S/c1-8(13(21)16-4)18-15(23)12(11-5-6-24-7-11)19-14(22)9(2)17-10(3)20/h5-9,12H,1-4H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22)/t8-,9-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](c1ccsc1)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1210381
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:00:03 (hh:mm:ss)

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