C17H21N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9Y9T
FormulaC17H21N3O4S
IUPAC InChI Key
UHIVRNOKMGBAHT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N3O4S/c1-4-20(5-2)16-14(17(21)22)10-13(11-18-16)19-25(23,24)15-9-7-6-8-12(15)3/h6-11,19H,4-5H2,1-3H3,(H,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C1=[N]=[CH]=C(C=C1C(=O)O)NS(=O)(=O)c1ccccc1C)CC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960793
ChEMBL ID 3398140
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:49:43 (hh:mm:ss)

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