C17H22N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D1QY
FormulaC17H22N4O3S
IUPAC InChI Key
GFCMEJVHKUNFLP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22N4O3S/c1-3-21(4-2)25(23,24)16-9-7-15(8-10-16)20-17(22)19-13-14-6-5-11-18-12-14/h5-12H,3-4,13H2,1-2H3,(H2,19,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)NCC1=CC=[CH]=[N]=C1)CC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022595
ChEMBL ID 2391562
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:44:26 (hh:mm:ss)

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