C17H23NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)65QX
FormulaC17H23NO2
IUPAC InChI Key
JVIMGZUQAPMHLS-PVUWLOKVSA-N
IUPAC InChI
InChI=1S/C17H23NO2/c1-18-10-9-17-12(11-18)5-3-8-15(17)20-16-13(17)6-4-7-14(16)19-2/h4,6-7,12,15H,3,5,8-11H2,1-2H3/t12-,15+,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc2c1O[C@@H]1[C@@]32CCN(C[C@H]3CCC1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713579
ChEMBL ID 585536
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 Time2:18:48 (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