C29H31N11O9P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UISO
Common Name
Canonical SMILES (Daylight)
Number of atoms81
Net Charge-1
Molecule ID337977
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.



Current Processing StateCompleted
Total Processing Time6:43:48 (hh:mm:ss)

Similar compounds (1-11 of 11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
315071 C29H31N11O9P - 81 -1 ATB
332048 C29H31N11O9P - 81 -1 Error Error
330347 C29H31N11O9P - 81 -1 Error Error
334412 C29H31N11O9P - 81 -1 Error Error
330882 C29H31N11O9P - 81 -1 Error Error
324135 C29H31N11O9P - 81 -1 Error Error
337879 C29H31N11O9P - 81 -1 Error Error
332241 C29H31N11O9P - 81 -1 Error Error
330474 C29H31N11O9P - 81 -1 Error Error
324115 C29H31N11O9P - 81 -1 Error Error
334453 C29H31N11O9P - 81 -1 Error Error
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ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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