C32H27F3N6O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)212Z
FormulaC32H27F3N6O3
IUPAC InChI Key
WVIOJVFIPWWMAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H27F3N6O3/c1-20-18-41(19-39-20)26-14-23(32(33,34)35)13-25(15-26)40-30(42)22-5-3-21(4-6-22)17-38-24-7-9-27(10-8-24)44-28-11-12-37-29(16-28)31(43)36-2/h3-16,18-19,38H,17H2,1-2H3,(H,36,43)(H,40,42)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)C1=[N]=CC=C(C1)Oc1ccc(cc1)NCc1ccc(cc1)C(=O)Nc1cc(cc(c1)C(F)(F)F)N1C=[N]=C(C1)C
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID248370
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) >500 500 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 Time0:04:07 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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