C18H20FN5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6CU1
FormulaC18H20FN5
IUPAC InChI Key
UPWDXWJDSJEWDX-JOCQHMNTSA-N
IUPAC InChI
InChI=1S/C18H20FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,7-10,12-13,22-23H,3-6,20H2/t12-,13-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C@@H]1CC[C@H](CC1)N[C]1=CC(=CC(=[N]=1)F)c1c[nH]c2=[N]=[CH]=CC=c12
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820048
ChEMBL ID 2322684
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 Time4:42:01 (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