C22H15Cl2N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)STN2
FormulaC22H15Cl2N5O2
IUPAC InChI Key
KCLCDVIBLXZDJP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H15Cl2N5O2/c23-14-2-4-15(5-3-14)28-21(30)13-1-7-18(24)17(11-13)22(31)29-16-6-8-19(27-12-16)20-25-9-10-26-20/h1-12,25H,(H,28,30)(H,29,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C(=O)NC1=CC=[C](=[N]=C1)C1=[N]=[CH]=CN1)Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960671
ChEMBL ID 3393899
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 Time3:24:50 (hh:mm:ss)

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