C21H18N4O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KCBR
FormulaC21H18N4O2S
IUPAC InChI Key
YFHQXRYXFCXXQB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N4O2S/c26-20-18(9-17-10-22-15-23-11-17)12-25(13-19-7-4-8-27-19)21(24-20)28-14-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2
IUPAC Name
1-(furan-2-ylmethyl)-2-(phenylmethylsulfanyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
Common Name
Canonical SMILES (Daylight)
O=[C]1=[N]=C(SCc2ccccc2)N(C=C1CC1=[CH]=[N]=[CH]=[N]=C1)Cc1ccco1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907783
ChEMBL ID 85359
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 Time2:08:23 (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