C44H38F3N7O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P22A
FormulaC44H38F3N7O6S
IUPAC InChI Key
WMJCNEQYMGOZLH-PIJZSZHWSA-N
IUPAC InChI
InChI=1S/C44H38F3N7O6S/c45-44(46,47)29-10-4-9-28(20-29)32-33(35(56)25-7-2-1-3-8-25)39(48)61-38(32)26-13-15-27(16-14-26)42(59)49-19-5-6-24-11-17-30(18-12-24)53-40-34-41(51-22-50-40)54(23-52-34)43-37(58)36(57)31(21-55)60-43/h1-4,7-18,20,22-23,31,36-37,43,53,55,57-58H,5-6,19,21,48H2,(H,49,59)/t31-,36-,37-,43-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2Nc1ccc(cc1)CCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID338109
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.

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Data

Current Processing StateCompleted
Total Processing Time0:20:28 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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