C18H18N4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)97WD
FormulaC18H18N4O2
IUPAC InChI Key
FUBHRVDPCGNSSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N4O2/c1-4-11-21-14-16(19-15(21)13-9-7-6-8-10-13)20(3)18(24)22(12-5-2)17(14)23/h4-10H,1-2,11-12H2,3H3
IUPAC Name
3-methyl-8-phenyl-1,7-di(prop-2-enyl)purine-2,6-dione
Common Name
Canonical SMILES (Daylight)
C=CCN1C(=[N]=[C]2=C1C(=O)N(CC=C)C(=O)N2C)c1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402047
ChEMBL ID 89274
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 Time1:48:46 (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