C13H24N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XWQI
FormulaC13H24N4O4S
IUPAC InChI Key
SOJFCBOTHPGQCY-OYNCUSHFSA-N
IUPAC InChI
InChI=1S/C13H24N4O4S/c1-7(11(19)14-4)16-13(21)10(5-6-22)17-12(20)8(2)15-9(3)18/h7-8,10,22H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,21)(H,17,20)/t7-,8-,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCC[C@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1210642
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2 days, 11:43:22 (hh:mm:ss)

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