4,7-dithien-2-yl-2,1,3-benzothiadiazole | C14H8N2S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LFY1
FormulaC14H8N2S3
IUPAC InChI Key
XGERJWSXTKVPSV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H8N2S3/c1-3-11(17-7-1)9-5-6-10(12-4-2-8-18-12)14-13(9)15-19-16-14/h1-8H
IUPAC Name
4,7-di(thiophen-2-yl)-2,1,3-benzothiadiazole
Common Name4,7-dithien-2-yl-2,1,3-benzothiadiazole
Canonical SMILES (Daylight)
c1csc(c1)c1ccc(c2c1nsn2)c1cccs1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID714639
ChemSpider ID351322
ChEMBL ID 2006064
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time4:14:05 (hh:mm:ss)

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