C19H21N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IO4R
FormulaC19H21N3O
IUPAC InChI Key
TWRGARMXUJBWLF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21N3O/c1-22(2)9-10-23-15-5-8-16-13(11-15)3-7-18-17(16)6-4-14-12-20-21-19(14)18/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCOc1ccc2c(c1)ccc1c2CCc2c1[nH]nc2)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825346
ChEMBL ID 3251847
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 Time2:32:23 (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