C15H19ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RJIF
FormulaC15H19ClN2O3
IUPAC InChI Key
HBNLYLTXNASDDE-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C15H19ClN2O3/c1-20-13-7-12(17)11(16)6-10(13)15(19)21-14-8-18-4-2-9(14)3-5-18/h6-7,9,14H,2-5,8,17H2,1H3/t14-/m0/s1
IUPAC Name
[(8R)-1-azabicyclo[2.2.2]octan-8-yl] 4-amino-5-chloro-2-methoxybenzoate
Common Name
Canonical SMILES (Daylight)
COc1cc(N)c(cc1C(=O)O[C@H]1CN2CC[C@H]1CC2)Cl
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164086
ChEMBL ID 41769
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time1:58:20 (hh:mm:ss)

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