C24H33FN2O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G75W
FormulaC24H33FN2O7S
IUPAC InChI Key
ILDOFKZARZGEBL-BDPHEOEISA-N
IUPAC InChI
InChI=1S/C24H33FN2O7S/c1-5-8-33-23(30)20-21(14(3)19-18(15(4)28)22(29)27(19)20)35-17-11-16(13-32-10-7-25)26(12-17)24(31)34-9-6-2/h5-6,14-19,28H,1-2,7-13H2,3-4H3/t14-,15+,16-,17-,18+,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCOC[C@@H]1C[C@@H](CN1C(=O)OCC=C)SC1=C(C(=O)OCC=C)N2[C@@H]([C@@H]1C)[C@H](C2=O)[C@H](O)C
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID306466
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time0:14:08 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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