C22H16ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L0U8
FormulaC22H16ClN3O
IUPAC InChI Key
ZLNMYFPGDDIMIZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H16ClN3O/c1-2-26-19-6-4-3-5-15(19)16-12-14(8-10-20(16)26)24-21-17-11-13(23)7-9-18(17)25-22(21)27/h3-12H,2H2,1H3,(H,24,25,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c2ccc(cc2c2c1cccc2)/N=C\1/C(=O)Nc2c1cc(Cl)cc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755098
ChEMBL ID 3356299
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 Time5:18:04 (hh:mm:ss)

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