2-Benzyl-6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole | C17H12ClN3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DTXL
FormulaC17H12ClN3S
IUPAC InChI Key
QCAJWOUBEUBNLE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13ClN3S/c18-14-8-6-13(7-9-14)15-11-21-17(19-15)22-16(20-21)10-12-4-2-1-3-5-12/h1-9H,10-11H2
IUPAC Name
Common Name2-Benzyl-6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C]1=Cn2c(=[N]=1)sc(n2)Cc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299122
ChemSpider ID58117656
ChEMBL ID 3335218
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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Topology History

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 days, 0:00:56 (hh:mm:ss)

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Calculated Solvation Free Energy

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