C22H31FNO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UX5Z
FormulaC22H31FNO4
IUPAC InChI Key
GMSLAQAFUGGMRZ-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C22H31FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,25H,11-16,24H2,1-2H3/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](COc1ccc(cc1)OCCOCCc1ccc(cc1)F)C[NH2]C(C)C
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568874
ChEMBL ID 2114429
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 days, 12:22:45 (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