C41H40F3N7O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OAV9
FormulaC41H40F3N7O6S
IUPAC InChI Key
GMHORXLSWZVALD-IYRWRCLLSA-N
IUPAC InChI
InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,46,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)/t28-,33-,34-,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(F)(F)c1cc(ccc1)c1c(c(sc1c1ccc(cc1)C(=O)NCCCCCCNC1=[N]=[CH]=[N]=C2C1=[N]=CN2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO)N)C(=O)c1ccccc1
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID331013
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:

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Data

Current Processing StateCompleted
Total Processing Time0:10:21 (hh:mm:ss)

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