C18H17ClN4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OF74
FormulaC18H17ClN4O4
IUPAC InChI Key
BSYBQLKSCYWWSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN4O4/c1-11-8-14(22-27-11)20-15(24)10-26-18(25)16-12(2)21-23(17(16)19)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,20,22,24)
IUPAC Name
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate
Common Name
Canonical SMILES (Daylight)
O=C(Nc1noc(c1)C)COC(=O)c1c(C)nn(c1Cl)Cc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805236
ChEMBL ID 1595691
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 Time4:13:58 (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