C18H18N4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FSJT
FormulaC18H18N4O2
IUPAC InChI Key
QWRMTJLRMWTIBR-SFGFDRCGSA-N
IUPAC InChI
InChI=1S/C18H19N4O2/c1-11(2)16-13(19-10-20-16)9-15-18(24)21-14(17(23)22-15)8-12-6-4-3-5-7-12/h3-11,16,20H,1-2H3,(H,21,24)(H,22,23)/b14-8-,15-9-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC([C@H]1NC=[N]=C1/C=c/1\[nH]c(=O)/c(=C/c2ccccc2)/[nH]c1=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID303875
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time18:38:24 (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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation