C19H20ClN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KCVZ
FormulaC19H20ClN5O
IUPAC InChI Key
SDLMPFBQHAMTKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22ClN5O/c20-15-7-5-14(6-8-15)18(26)23-19-22-16-4-3-9-21-17(16)25(19)13-12-24-10-1-2-11-24/h3,5-9,24H,1-2,4,10-13H2,(H,23,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)NC1=[N]=C2C(=NC=CC2)N1CC[NH]1CCCC1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960692
ChEMBL ID 3394007
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time5:02:04 (hh:mm:ss)

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