C15H15NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EQFF
FormulaC15H15NO3S
IUPAC InChI Key
GRRZLFLOEUPUQM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15NO3S/c1-10-7-9-20-13(10)14(17)16-8-6-11-2-4-12(5-3-11)15(18)19/h2-5,7,9H,6,8H2,1H3,(H,16,17)(H,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1sccc1C)NCCc1ccc(cc1)C(=O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341267
ChEMBL ID 2430565
Visibility Public
Molecule Tags

Format

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 Time1 day, 4:26:34 (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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