C34H41FN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MGGI
FormulaC34H41FN4O3
IUPAC InChI Key
RPWGGUCHJVJACX-DFLMFACWSA-N
IUPAC InChI
InChI=1S/C34H42FN4O3/c1-22-16-24-19-31(38-22)36-14-5-6-15-42-30-18-23(10-11-27(30)35)17-28(39-32(24)41)29(40)21-37-34(12-13-34)26-9-7-8-25(20-26)33(2,3)4/h5-11,16,18,20,28-29,36-37,40H,12-15,17,19,21H2,1-4H3,(H,39,41)/b6-5+/t28-,29+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@@H]1Cc2ccc(c(c2)OC/C=C/CNC2=[N]=C(C=C(C(=O)N1)C2)C)F)CNC1(CC1)c1cccc(c1)C(C)(C)C
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID338029
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 Time0:08:26 (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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