C16H24ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1CLG
FormulaC16H24ClN2O2
IUPAC InChI Key
ZHKHDHNLSBAGMB-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H24ClN2O2/c1-19-10-2-4-14(19)12-18-16(20)5-3-11-21-15-8-6-13(17)7-9-15/h6-9,14,19H,2-5,10-12H2,1H3,(H,18,20)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC[C@@H]1CCC[NH]1C)CCCOc1ccc(cc1)Cl
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1834092
ChEMBL ID 3490231
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:12:05 (hh:mm:ss)

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