C18H21F5N4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H3ZD
FormulaC18H21F5N4O4
IUPAC InChI Key
DKDAVKDGZCYZAV-MHYGZLNHSA-N
IUPAC InChI
InChI=1S/C18H21F5N4O4/c1-6(16(29)24-4)26-18(31)10(27-17(30)7(2)25-8(3)28)5-9-11(19)13(21)15(23)14(22)12(9)20/h6-7,10H,5H2,1-4H3,(H,24,29)(H,25,28)(H,26,31)(H,27,30)/t6-,7-,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210697
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 Time3 days, 2:33:09 (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