C23H13ClFN5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LAKS
FormulaC23H13ClFN5S
IUPAC InChI Key
XRXLWVDGOUYENB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H13ClFN5S/c24-15-9-5-14(6-10-15)22-29-30-20(21-26-17-3-1-2-4-18(17)27-21)19(28-23(30)31-22)13-7-11-16(25)12-8-13/h1-12,26H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C]1=[N]=c2n(C=1C1=[N]=[C]3=CC=CC=C3N1)nc(s2)c1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827846
ChEMBL ID 3417021
Visibility Public
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1H NMR Spectrum

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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 Time3:04:06 (hh:mm:ss)

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