C19H13ClN6O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ILBG
FormulaC19H13ClN6O3S2
IUPAC InChI Key
LDRZWGWBOYORGD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13ClN6O3S2/c1-26-16(6-7-23-26)15-9-13(20)2-4-18(15)29-17-5-3-14(8-12(17)10-21)31(27,28)25-19-24-22-11-30-19/h2-9,11H,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cc(ccc1Oc1ccc(cc1c1ccnn1C)Cl)S(=O)(=O)Nc1nncs1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820104
ChEMBL ID 2323100
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:38:27 (hh:mm:ss)

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