C18H24ClN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S6E4
FormulaC18H24ClN3
IUPAC InChI Key
ZURLVGKMZAEGAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H24ClN3/c19-16-6-5-14(12-20)15(11-16)13-22(17-3-1-2-4-17)18-7-9-21-10-8-18/h5-6,11,17-18,21H,1-4,7-10,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1CN(C1CCNCC1)C1CCCC1)Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918016
ChEMBL ID 255124
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:32:26 (hh:mm:ss)

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