C15H10Cl2N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FIXT
FormulaC15H10Cl2N3O3S
IUPAC InChI Key
IWNSJUGVYNUPGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15Cl2N3O3S/c16-10-5-9(13(21)12(17)6-10)7-18-20-15(24)19-11-3-1-8(2-4-11)14(22)23/h1-6,15,18-21,24H,7H2,(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c(Cl)cc(c(c1CNN[C@@H](S)Nc1ccc(C(=O)O)cc1)O)Cl
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID309212
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 Time7 days, 6:26:25 (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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