C16H22N2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YOV0
FormulaC16H22N2O2
IUPAC InChI Key
LEPYOHCJHXWXPU-YGUOUDRMSA-N
IUPAC InChI
InChI=1S/C16H22N2O2/c1-11-3-4-14-13(9-11)15(19)18-10-16(20-14)7-5-12(17-2)6-8-16/h3-4,9,12,17H,5-8,10H2,1-2H3,(H,18,19)/t12-,16-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C@@H]1CC[C@@]2(CC1)CNC(=O)c1c(O2)ccc(c1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633555
ChEMBL ID 3449269
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 Time1:14:39 (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