C22H18ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)45XB
FormulaC22H18ClN3O3
IUPAC InChI Key
PRGLMEDBJIWHMZ-JOCHJYFZSA-N
IUPAC InChI
InChI=1S/C22H18ClN3O3/c1-13-11-18(14(2)29-13)21(28)26-10-9-25-20(27)17-7-8-24-12-19(17)22(25,26)15-3-5-16(23)6-4-15/h3-8,11-12H,9-10H2,1-2H3/t22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@]12N(CCN2C(=O)c2cc(oc2C)C)C(=O)C2=CC=[N]=[CH]=C12
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028381
ChEMBL ID 3393566
Visibility Public
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NMR Parameters

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 Time1:56:27 (hh:mm:ss)

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