C15H23N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PLO2
FormulaC15H23N3O2
IUPAC InChI Key
LXBFYKGXABGQGK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H23N3O2/c1-17-8-10-18(11-9-17)7-6-15(19)16-13-4-3-5-14(12-13)20-2/h3-5,12H,6-11H2,1-2H3,(H,16,19)
IUPAC Name
N-(3-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propanamide
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)NC(=O)CCN1CCN(CC1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719566
ChEMBL ID 1332988
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 Time2:38:01 (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