C18H19ClN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VI9M
FormulaC18H19ClN4O
IUPAC InChI Key
PXBJZLRHVJGZOG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19ClN4O/c19-15-3-1-2-14(10-15)16-12-21-23-7-4-17(22-18(16)23)20-11-13-5-8-24-9-6-13/h1-4,7,10,12-13,20H,5-6,8-9,11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)C1=[C]2=[N]=C(NCC3CCOCC3)C=CN2N=C1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755080
ChEMBL ID 3355989
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3:25:43 (hh:mm:ss)

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