C17H18ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NTUZ
FormulaC17H18ClN3O2S
IUPAC InChI Key
RFLWGSKFCPCEHC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18ClN3O2S/c1-3-21(4-2)24(22,23)15-8-5-13(6-9-15)16-12-20-11-14(18)7-10-17(20)19-16/h5-12H,3-4H2,1-2H3
IUPAC Name
4-(6-chloroimidazo[1,2-a]pyridin-2-yl)-N,N-diethylbenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
CCN(S(=O)(=O)c1ccc(cc1)[C]1=Cn2c(=[N]=1)ccc(c2)Cl)CC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572424
ChEMBL ID 1306008
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 Time1:49:51 (hh:mm:ss)

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