C12H21N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JP52
FormulaC12H21N4O4S
IUPAC InChI Key
CJTURCANILSZPI-ZKWXMUAHSA-N
IUPAC InChI
InChI=1S/C12H22N4O4S/c1-6(10(18)13-4)15-12(20)9(5-21)16-11(19)7(2)14-8(3)17/h6-7,9,21H,5H2,1-4H3,(H,13,18)(H,14,17)(H,15,20)(H,16,19)/t6-,7-,9-/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)C[S-])C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID307272
Visibility Public
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1H NMR Spectrum

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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, 19:32:54 (hh:mm:ss)

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