C19H23N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0SHE
FormulaC19H23N3O
IUPAC InChI Key
QFLXFNNBCXSPCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23N3O/c1-3-4-5-7-14-9-10-15(21-14)12-18-19(23-2)13-17(22-18)16-8-6-11-20-16/h6,8-13,20,22H,3-5,7H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC1=[N]/[C](=C\c2[nH]c(cc2OC)c2ccc[nH]2)/C=C1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907805
ChEMBL ID 313956
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 Time1:38:05 (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