C20H10Cl4N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LY7Y
FormulaC20H10Cl4N4O2S
IUPAC InChI Key
KMKGLXLDYAZXLJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H10Cl4N4O2S/c21-10-1-3-12(13(23)7-10)15-5-6-17(30-15)19-27-28-18(25-26-20(28)31-19)9-29-16-4-2-11(22)8-14(16)24/h1-8H,9H2
IUPAC Name
3-[(2,4-dichlorophenoxy)methyl]-6-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)OCc1nnc2n1nc(s2)c1ccc(o1)c1ccc(cc1Cl)Cl
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273198
ChEMBL ID 1983314
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time5:46:00 (hh:mm:ss)

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