C22H17N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6Q5P
FormulaC22H17N3OS
IUPAC InChI Key
SDPCWBNRYXIBCI-MJDHVNCOSA-N
IUPAC InChI
InChI=1S/C22H19N3OS/c1-3-9-18(10-4-1)21-17-27-22(25(21)19-11-5-2-6-12-19)24-23-15-7-13-20-14-8-16-26-20/h1-12,14-17,23H,13H2/b15-7+,24-22+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)c1cs/c(=N/N/C=C/Cc2occc2)/n1c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825975
ChEMBL ID 3302238
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 Time3:03:24 (hh:mm:ss)

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