C20H18FN3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MRBE
FormulaC20H18FN3O
IUPAC InChI Key
NJASZFIUAHHQMA-IRXDYDNUSA-N
IUPAC InChI
InChI=1S/C20H18FN3O/c1-24-19(25)11-18(23-20(24)22)17-10-16(17)14-6-2-4-12(8-14)13-5-3-7-15(21)9-13/h2-9,11,16-17H,10,22H2,1H3/t16-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)c1cccc(c1)[C@@H]1C[C@@H]1[C]1=CC(=O)N(C(=[N]=1)N)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748942
ChEMBL ID 2381676
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 Time1:58:01 (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