C7H16N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GHVI
FormulaC7H16N3O2S
IUPAC InChI Key
XDAOYRSLCPGYEM-WHFBIAKZSA-N
IUPAC InChI
InChI=1S/C7H16N3O2S/c1-4(6(11)9-2)10-7(12)5(8)3-13/h4-5,13H,3H2,1-2,8H3,(H,9,11)(H,10,12)/t4-,5-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])CS
Number of atoms29
Net Charge1
Forcefieldmultiple
Molecule ID1187612
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:46:11 (hh:mm:ss)

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