C32H35F3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0K1X
FormulaC32H35F3N3O2
IUPAC InChI Key
BNFHREUQBYQSLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H35F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19,36,39H,12-13,17-18,20H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CC1=C(O)c2c(OC1)cc(c(c2)C)C)CC[N@H+](Cc1cn(c2c1cccc2)c1cccc(c1)C(F)(F)F)C
Number of atoms75
Net Charge1
Forcefieldmultiple
Molecule ID331247
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 Time0:04:11 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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