C14H12BrNO5S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HAZA
FormulaC14H12BrNO5S2
IUPAC InChI Key
RKQQOWLIGPREBW-JOCHJYFZSA-N
IUPAC InChI
InChI=1S/C14H12BrNO5S2/c1-16-23(20,21)13-8-9(15)6-7-12(13)22(19)11-5-3-2-4-10(11)14(17)18/h2-8,16H,1H3,(H,17,18)/t22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1ccccc1[S@@](=O)c1ccc(Br)cc1S(=O)(=O)NC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326133
ChEMBL ID 1488558
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 Time2 days, 18:58:50 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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