C16H16F2N2O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y9XR
FormulaC16H16F2N2O6P
IUPAC InChI Key
MWMMBJGRJLKIED-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21F2N2O6P/c1-8-14(21)12(9(6-19-8)2-3-27(24,25)26)7-20-13-5-10(16(22)23)4-11(13)15(17)18/h5-6,8,10,19-21H,2-4,7H2,1H3,(H,22,23)(H2,24,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1CC(=C(F)F)C(=C1)NCC1=C(O)[C@H](NC=C1CCP(=O)(O)O)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID36753
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:13:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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