C14H16BrN2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YBMB
FormulaC14H16BrN2O2S
IUPAC InChI Key
TUYSRORHTYDWQP-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C14H16BrN2O2S/c15-10-1-3-11(4-2-10)17-13(18)9-12(14(17)19)16-5-7-20-8-6-16/h1-4,12,16H,5-9H2/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc(cc1)N1C(=O)C[C@@H](C1=O)[NH]1CCSCC1
Number of atoms36
Net Charge1
Forcefieldmultiple
Molecule ID320257
ChEMBL ID 1303603
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 Time14:28:32 (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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