C20H12ClN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XCJ0
FormulaC20H12ClN3O4S
IUPAC InChI Key
XXTHOHPFBLTZIQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14ClN3O4S/c21-18-10-15(11-22)12-23-19(18)24(13-14-4-2-1-3-5-14)29(27,28)17-8-6-16(7-9-17)20(25)26/h1-10,12H,13H2,(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cnc(c(c1)Cl)N(S(=O)(=O)c1ccc(cc1)C(=O)O)Cc1ccccc1
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1755012
ChEMBL ID 3353580
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:56:02 (hh:mm:ss)

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