C14H23N4O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VUB2
FormulaC14H23N4O6S
IUPAC InChI Key
HTINBEDSJGJKNG-NRPADANISA-N
IUPAC InChI
InChI=1S/C14H24N4O6S/c1-7(12(22)15-4)17-14(24)10(5-25-6-11(20)21)18-13(23)8(2)16-9(3)19/h7-8,10H,5-6H2,1-4H3,(H,15,22)(H,16,19)(H,17,24)(H,18,23)(H,20,21)/t7-,8-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CSCC(=O)O)C
Number of atoms48
Net Charge-1
Forcefieldmultiple
Molecule ID1210489
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 7:06:06 (hh:mm:ss)

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