C18H21N2O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K3J6
FormulaC18H21N2O3
IUPAC InChI Key
OWKKAQYNGIOFMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22N2O3/c1-3-21-16-8-5-14(6-9-16)18-20-15(12-22-18)10-19-11-17-7-4-13(2)23-17/h4-9H,3,10-12,19H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)C1=[N]=C(CO1)C[NH2]Cc1ccc(o1)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1737553
ChEMBL ID 1859167
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 Time1:44:24 (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