C16H24N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WG94
FormulaC16H24N4O4S
IUPAC InChI Key
AJNNMIVNTUOPQT-OUJBWJOFSA-N
IUPAC InChI
InChI=1S/C16H24N4O4S/c1-9(14(22)17-4)19-16(24)13(7-12-5-6-25-8-12)20-15(23)10(2)18-11(3)21/h5-6,8-10,13H,7H2,1-4H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,13+/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)Cc1ccsc1)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID1210710
Visibility Public
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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 Time3 days, 5:39:40 (hh:mm:ss)

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