C17H22ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)24SZ
FormulaC17H22ClN2O3
IUPAC InChI Key
SOWIVVCIWQQZHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22ClN2O3/c18-13-2-3-14-15(10-13)23-16(21)20(14)12-19-7-1-4-17(11-19)5-8-22-9-6-17/h2-3,10,19H,1,4-9,11-12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)oc(=O)n2C[NH]1CCCC2(C1)CCOCC2
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1825403
ChEMBL ID 3261457
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 Time1:44:40 (hh:mm:ss)

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