C18H16N4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O93Q
FormulaC18H16N4O4
IUPAC InChI Key
SEFFYDYHHOFSOT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N4O4/c1-12-2-4-13(5-3-12)9-19-17(23)10-21-11-20-16-8-14(22(25)26)6-7-15(16)18(21)24/h2-8,11H,9-10H2,1H3,(H,19,23)(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN1C=[N]=[C]2=CC(=CC=C2C1=O)[N+](=O)[O-])NCc1ccc(cc1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572467
ChEMBL ID 1307215
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 Time2:55:47 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation