C22H17ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P1ME
FormulaC22H17ClN4O3
IUPAC InChI Key
RFDHSCUWYDENQZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H17ClN4O3/c1-14-3-9-17(10-4-14)30-22(28)18-13-19(15-5-7-16(23)8-6-15)27(26-18)20-11-12-21(29-2)25-24-20/h3-13H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C]1=CC=[C](=[N]=[N]=1)n1nc(cc1c1ccc(cc1)Cl)C(=O)Oc1ccc(cc1)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022616
ChEMBL ID 2392217
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Data

Current Processing StateCompleted
Total Processing Time2:03:59 (hh:mm:ss)

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