C19H34N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)616
FormulaC19H34N3O4S
IUPAC InChI Key
KOFCANPUWOZRQB-POTLKAILSA-N
IUPAC InChI
InChI=1S/C19H34N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-21H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@H]([C@H]1[C@@H](CCN1C(=O)/C=C/C[NH+]1CCCCC1)NS(=O)(=O)C)C(C)C
Number of atoms61
Net Charge1
Forcefieldmultiple
Molecule ID15061
PDB hetId 616
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time4:29:26 (hh:mm:ss)

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