C20H17NO5S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7P4W
FormulaC20H17NO5S
IUPAC InChI Key
XQYMEAHEGCAQLN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17NO5S/c1-2-13-6-8-14(9-7-13)27(24,25)26-18-5-3-4-15-19(18)17(22)12-16(20(15)23)21-10-11-21/h3-9,12H,2,10-11H2,1H3
IUPAC Name
[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 4-ethylbenzenesulfonate
Common Name
Canonical SMILES (Daylight)
CCc1ccc(cc1)S(=O)(=O)Oc1cccc2c1C(=O)C=C(C2=O)N1CC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769036
ChEMBL ID 288764
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:38:05 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use