C16H30N4O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JIBW
FormulaC16H30N4O5S
IUPAC InChI Key
PWDLAIFWANNBHZ-JFVOKKSTSA-N
IUPAC InChI
InChI=1S/C16H30N4O5S/c1-9(13(22)17-6)19-15(24)12(16(4,5)8-26(7)25)20-14(23)10(2)18-11(3)21/h9-10,12H,8H2,1-7H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,12-,26+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](C(C[S@](=O)C)(C)C)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1210671
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time2 days, 22:58:39 (hh:mm:ss)

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