C17H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0HGM
FormulaC17H20N4O2S
IUPAC InChI Key
KNMLUPLOYQSWKO-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C17H20N4O2S/c1-3-9-21-14(18)10-15(22)20-17(21)24-11-16(23)19-12(2)13-7-5-4-6-8-13/h3-8,10,12H,1,9,11,18H2,2H3,(H,19,23)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCN1C(=C[C](=[N]=C1SCC(=O)N[C@H](c1ccccc1)C)=O)N
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801059
ChEMBL ID 1509587
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:59:42 (hh:mm:ss)

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