C16H19FN2O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1MJ8
FormulaC16H19FN2O5
IUPAC InChI Key
DXFFBKJHOLFGHY-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C16H19FN2O5/c1-21-10-12-9-19(16(20)23-12)15-13-5-4-11(8-14(13)24-18-15)22-7-3-2-6-17/h4-5,8,12H,2-3,6-7,9-10H2,1H3/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H]1OC(=O)N(C1)c1noc2c1ccc(c2)OCCCCF
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755061
ChEMBL ID 3354979
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 Time2:25:23 (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