C20H22ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7P78
FormulaC20H22ClN3O
IUPAC InChI Key
JWBCKCISLSHQOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22ClN3O/c1-25-17-6-3-15(4-7-17)14-22-10-2-11-23-19-9-12-24-20-13-16(21)5-8-18(19)20/h3-9,12-13,22-23H,2,10-11,14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)CNCCCNC1=CC=[N]=[C]2=CC(=CC=C12)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022733
ChEMBL ID 2402790
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:34:05 (hh:mm:ss)

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