C11H21N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J4R1
FormulaC11H21N3O3S
IUPAC InChI Key
BSKHDZZYSAXBLA-CBAPKCEASA-N
IUPAC InChI
InChI=1S/C11H21N3O3S/c1-7(10(16)12-3)13-11(17)9(5-6-18-4)14-8(2)15/h7,9H,5-6H2,1-4H3,(H,12,16)(H,13,17)(H,14,15)/t7-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID1191517
Visibility Public
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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 Time7:36:11 (hh:mm:ss)

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