C18H18N4O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)63HO
FormulaC18H18N4O3S
IUPAC InChI Key
GNWZQRJLHOXQKY-RPJLVFAOSA-N
IUPAC InChI
InChI=1S/C18H18N4O3S/c1-11-5-6-13(8-12(11)2)20-17(24)15-9-16(23)21-18(26-15)22-19-10-14-4-3-7-25-14/h3-8,10,15,22H,9H2,1-2H3,(H,20,24)/b19-10+/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1C[C](=O)=[N]=C(S1)N/N=C/c1ccco1)Nc1ccc(c(c1)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823646
ChEMBL ID 3190535
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 Time3:09:22 (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