C19H18N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)36RE
FormulaC19H18N4OS
IUPAC InChI Key
LOFDWLBWXYICSC-AMYLNKINSA-N
IUPAC InChI
InChI=1S/C19H18N4OS/c1-14-9-11-16(12-10-14)18-21-22-19(25)23(18)20-13-5-7-15-6-3-4-8-17(15)24-2/h3-13H,1-2H3,(H,22,25)/b7-5+,20-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1/C=C/C=N/n1c(S)nnc1c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741519
ChEMBL ID 1974538
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:34:18 (hh:mm:ss)

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