C22H26FN3O6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7BFK
FormulaC22H26FN3O6
IUPAC InChI Key
LQQSFQJYJGGAHG-KUDNYVPYSA-N
IUPAC InChI
InChI=1S/C22H26FN3O6/c1-4-11-5-16(11)26-8-13(21(28)29)19(27)12-6-14(23)18(20(32-3)17(12)26)25-7-10(2)24-15(9-25)22(30)31/h6,8,10-11,15-16,24H,4-5,7,9H2,1-3H3,(H,28,29)(H,30,31)/t10-,11-,15-,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(OC)c(N1C[C@H](C)N[C@@H](C1)C(=O)O)c(c2)F
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID714730
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 Time0:08:11 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation