C20H16N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XCVD
FormulaC20H16N4O3S
IUPAC InChI Key
MWZIOKXOSPAGBC-JOVIJJHYSA-N
IUPAC InChI
InChI=1S/C20H16N4O3S/c1-26-16-6-7-18(25)14(10-16)11-22-24-17(19-5-3-9-27-19)13-28-20(24)23-15-4-2-8-21-12-15/h2-13,25H,1H3/b22-11+,23-20-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c(c1)/C=N/n1/c(=N/C2=CC=[CH]=[N]=C2)/scc1c1ccco1)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823719
ChEMBL ID 3191905
Visibility Public
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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 Time4 days, 13:31:11 (hh:mm:ss)

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