C19H20F2N4O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UKRS
FormulaC19H20F2N4O3
IUPAC InChI Key
AJFQEFAXUJVOKR-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C19H20F2N4O3/c20-13-15(22)12-16(25(9-1-2-9)8-11(18(12)26)19(27)28)14(21)17(13)24-6-5-23-4-3-10(24)7-23/h8-10H,1-7,22H2,(H,27,28)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1c(N2CCN3C[C@H]2CC3)c(F)c2c(c1N)c(=O)c(cn2C1CC1)C(=O)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048779
ChEMBL ID 433517
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 Time4:08:05 (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