C17H17N3O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZXNF
FormulaC17H17N3O4S
IUPAC InChI Key
IUFREXRPGMPFOM-VWLOTQADSA-N
IUPAC InChI
InChI=1S/C17H17N3O4S/c1-10-8-18-13(11(2)15(10)23-3)9-25(22)17-20-19-16(24-17)12-6-4-5-7-14(12)21/h4-8,21H,9H2,1-3H3/t25-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C(C)C=[N]=[C](=C1C)C[S@+](=[O-])c1nnc(o1)c1ccccc1O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402147
ChEMBL ID 314948
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 Time2:34:05 (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