C22H14Cl3N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H9SP
FormulaC22H14Cl3N5O2
IUPAC InChI Key
BAJQZJPUOXEMHQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H14Cl3N5O2/c23-16-5-2-13(29-21(31)12-1-4-17(24)18(25)9-12)10-15(16)22(32)30-14-3-6-19(28-11-14)20-26-7-8-27-20/h1-11,26H,(H,29,31)(H,30,32)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cc(ccc1Cl)NC(=O)c1ccc(c(c1)Cl)Cl)NC1=CC=[C](=[N]=C1)C1=[N]=[CH]=CN1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960662
ChEMBL ID 3393811
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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Current Processing StateCompleted
Total Processing Time3:23:01 (hh:mm:ss)

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