C21H15N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M7SG
FormulaC21H15N5OS
IUPAC InChI Key
MAXCCXRICCMDDN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15N5OS/c22-11-14-5-1-2-6-15(14)12-28-21-23-19-18(24-25-21)16-7-3-4-8-17(16)26(19)20(27)13-9-10-13/h1-8,13H,9-10,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccccc1CS[C]1=NN=c2c(=[N]=1)n(C(=O)C1CC1)c1c2cccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755015
ChEMBL ID 3353841
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 Time9:28:04 (hh:mm:ss)

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