C20H14FN4O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8E1B
FormulaC20H14FN4O3S
IUPAC InChI Key
GVCUFWYOTMZAKO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15FN4O3S/c21-15-7-1-2-8-16(15)23-17(26)12-24-18-14(6-3-9-22-18)19(27)25(20(24)28)11-13-5-4-10-29-13/h1-10H,11-12H2,(H,23,26)
IUPAC Name
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-e]pyrimidin-1-yl]-N-(2-fluorophenyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cn1c2ncccc2c(=O)n(c1=O)Cc1cccs1)Nc1ccccc1F
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805094
ChEMBL ID 1592559
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 Time3:22:24 (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