C42H42F3N7O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T97Q
FormulaC42H42F3N7O6S
IUPAC InChI Key
LQCOXVBLWRUYLH-VVTIBKNXSA-N
IUPAC InChI
InChI=1S/C42H42F3N7O6S/c43-42(44,45)28-13-9-12-27(20-28)30-31(33(54)24-10-5-4-6-11-24)37(46)59-36(30)25-14-16-26(17-15-25)40(57)48-19-8-3-1-2-7-18-47-38-32-39(50-22-49-38)52(23-51-32)41-35(56)34(55)29(21-53)58-41/h4-6,9-17,20,22-23,29,34-35,41,47,53,55-56H,1-3,7-8,18-19,21,46H2,(H,48,57)/t29-,34-,35-,41-/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]=C2NCCCCCCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID338111
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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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 Time0:15:14 (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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