C16H22N2O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3RFO
FormulaC16H22N2O4
IUPAC InChI Key
MGIGNLVPPUGNID-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H23N2O4/c1-3-4-5-6-7-8-12(2)16(20)17-14-11-13(18(21)22)9-10-15(14)19/h9-11,19H,2-8H2,1H3,(H,17,20)(H,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1cc(NC(=O)C(=C)CCCCCCC)c(cc1)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769359
ChEMBL ID 49285
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 Time2:36:22 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation