C16H22ClN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V5KY
FormulaC16H22ClN3O4
IUPAC InChI Key
HWUBOUIRBLFCCG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22ClN3O4/c1-3-24-16(22)20-8-6-12(7-9-20)18-15(21)19-13-10-11(17)4-5-14(13)23-2/h4-5,10,12H,3,6-9H2,1-2H3,(H2,18,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)N1CCC(CC1)NC(=O)Nc1cc(Cl)ccc1OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937076
ChEMBL ID 1549667
Visibility Public
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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 Time1:34:25 (hh:mm:ss)

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