C18H26ClN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L5M1
FormulaC18H26ClN3
IUPAC InChI Key
TXHKYQVHHKNUJP-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C18H27ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,14,21H,4-7,12-13H2,1-3H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(CCC[C@@H](NC1=CC=[N]=C2C1=CC=C(C2)Cl)C)CC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID355823
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 Time13:28:52 (hh:mm:ss)

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