C20H14N4O2S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5S0S
FormulaC20H14N4O2S2
IUPAC InChI Key
PAVZUJUDPMOKPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14N4O2S2/c1-11-6-7-13-15(8-11)28-20(23-13)24-16(25)9-27-19-18-17(21-10-22-19)12-4-2-3-5-14(12)26-18/h2-8,10H,9H2,1H3,(H,24,25)
IUPAC Name
2-([1]benzoxolo[2,3-e]pyrimidin-4-ylsulfanyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(NC1=[N]=[C]2=CC=C(C=C2S1)C)CSC1=[N]=[CH]=[N]=[C]2=C1Oc1c2cccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572397
ChEMBL ID 1305440
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 Time3:49:27 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation