C14H16Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5P5L
FormulaC14H16Cl2N2O2
IUPAC InChI Key
KNVWWTNESKSOBA-NEPJUHHUSA-N
IUPAC InChI
InChI=1S/C14H16Cl2N2O2/c15-8-5-9(16)7-10(6-8)18-14(20)12-4-2-1-3-11(12)13(17)19/h5-7,11-12H,1-4H2,(H2,17,19)(H,18,20)/t11-,12+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@H]1CCCC[C@H]1C(=O)N)Nc1cc(Cl)cc(c1)Cl
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID369594
ChEMBL ID 578358
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 Time1 day, 11:06:25 (hh:mm:ss)

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