C19H20BrN2O10S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)711S
Common Name
Canonical SMILES (Daylight)
Number of atoms53
Net Charge-1
Molecule ID569545
Visibility Public
Molecule Tags


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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Fragment-Based Charges

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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) 2000 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 Time0:03:09 (hh:mm:ss)

Other conformers for this molecule (1-5 of 5)

Compare All Topologies (6)RMSD Matrix (6)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
569486 C19H20BrN2O10S - 53 -1 ATB N/A Compare with
569882 C19H20BrN2O10S - 53 -1 ATB N/A Compare with
569311 C19H20BrN2O10S - 53 -1 ATB N/A Compare with
569487 C19H20BrN2O10S - 53 -1 ATB N/A Compare with
569335 C19H20BrN2O10S - 53 -1 ATB N/A Compare with
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Similar compounds (1-7 of 7)

Molid  Formula  Iupac  Atoms  Charge  Curation 
569882 C19H20BrN2O10S - 53 -1 ATB
569486 C19H20BrN2O10S - 53 -1 ATB
569487 C19H20BrN2O10S - 53 -1 ATB
569335 C19H20BrN2O10S - 53 -1 ATB
569311 C19H20BrN2O10S - 53 -1 ATB
569312 C19H20BrN2O10S - 53 -2 Error
569309 C19H20BrN2O10S - 53 0 Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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