C20H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MTLL
FormulaC20H20N4O2S
IUPAC InChI Key
APFQMCKMYMGWEZ-NKFKGCMQSA-N
IUPAC InChI
InChI=1S/C20H20N4O2S/c1-3-13-24-19(16-9-11-17(26-2)12-10-16)21-22-20(24)27-14-18(23-25)15-7-5-4-6-8-15/h3-12,25H,1,13-14H2,2H3/b23-18-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1nnc(n1CC=C)SC/C(=N/O)/c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022629
ChEMBL ID 2392866
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 Time2:00:04 (hh:mm:ss)

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