C21H15ClN2O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P65H
FormulaC21H15ClN2O4S
IUPAC InChI Key
BXNBSEVTFJGFHO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15ClN2O4S/c22-19-8-7-18(29-19)17-10-15(14-5-1-2-6-16(14)24-17)21(26)28-12-20(25)23-11-13-4-3-9-27-13/h1-10H,11-12H2,(H,23,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCc1ccco1)COC(=O)C1=c2ccccc2=[N]=[C](=C1)c1ccc(s1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801090
ChEMBL ID 1510129
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 Time5:32:02 (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