C20H19NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WJ9A
FormulaC20H19NO2
IUPAC InChI Key
QLQKBFUYLSQXIG-YLJYHZDGSA-N
IUPAC InChI
InChI=1S/C20H19NO2/c1-21-18-10-7-12(23-2)11-15(18)13-8-9-17-14-5-3-4-6-16(14)20(17,22)19(13)21/h3-7,10-11,17,22H,8-9H2,1-2H3/t17-,20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c1CC[C@H]3[C@](c1n2C)(O)c1c3cccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401988
ChEMBL ID 315481
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 Time1:22:24 (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