C18H20N2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q3WS
FormulaC18H20N2O2
IUPAC InChI Key
VMMMPEOZMRHMDE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N2O2/c1-22-15-8-6-7-14(13-15)18(21)19-16-9-2-3-10-17(16)20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,19,21)
IUPAC Name
3-methoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)C(=O)Nc1ccccc1N1CCCC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575433
ChEMBL ID 1374182
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:50:26 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use