C22H22N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)19WJ
FormulaC22H22N2OS
IUPAC InChI Key
JIEYFJMFLWBNBY-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C22H22N2OS/c25-22(24-21(16-26)13-18-5-4-12-23-15-18)14-17-8-10-20(11-9-17)19-6-2-1-3-7-19/h1-12,15,21,26H,13-14,16H2,(H,24,25)/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H](CC1=CC=[CH]=[N]=C1)NC(=O)Cc1ccc(cc1)c1ccccc1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048682
ChEMBL ID 156879
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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 Time2:46:04 (hh:mm:ss)

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