C21H18ClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WD9Z
FormulaC21H18ClN2O
IUPAC InChI Key
VLBWXZFRPXAYFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18ClN2O/c1-25-19-11-5-16(6-12-19)14-24-20(17-7-9-18(22)10-8-17)15-23-13-3-2-4-21(23)24/h2-13,15H,14H2,1H3
IUPAC Name
2-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-4-ium
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)Cn1c(c[n+]2c1cccc2)c1ccc(cc1)Cl
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1713783
ChEMBL ID 579380
Visibility Public
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NMR Parameters

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 Time2:18:34 (hh:mm:ss)

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