C23H26N6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L6VO
FormulaC23H26N6OS
IUPAC InChI Key
JJJXEMJQXXGRJW-HSZRJFAPSA-N
IUPAC InChI
InChI=1S/C23H26N6OS/c1-15-5-7-19(17(3)9-15)21-26-22(28-27-21)31-12-23(30,11-29-14-24-13-25-29)20-8-6-16(2)10-18(20)4/h5-10,13-14,30H,11-12H2,1-4H3,(H,26,27,28)/t23-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)C)c1nnc([nH]1)SC[C@@](c1ccc(cc1C)C)(CN1C=[N]=[CH]=N1)O
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID458731
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 Time0:05:10 (hh:mm:ss)

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