C19H19ClN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EU15
FormulaC19H19ClN4
IUPAC InChI Key
WCWFBOFEKMTOAY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19ClN4/c1-24-17(13-3-9-16(21)10-4-13)22-23-18(24)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10H,2,11-12,21H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1ccc(cc1)c1nnc(n1C)C1(CCC1)c1ccc(cc1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735919
ChEMBL ID 1760682
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 Time1:24:02 (hh:mm:ss)

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