C27H24N5O7 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U6RH
FormulaC27H24N5O7
IUPAC InChI Key
QODGLMBBUDPIES-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H25N5O7/c1-28-22(33)14-7-15(23(34)29-2)9-17(8-14)25(36)31-20-5-4-6-21(13-20)32-26(37)18-10-16(24(35)30-3)11-19(12-18)27(38)39/h4-13H,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)(H,32,37)(H,38,39)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1cc(cc(c1)C(=[O-])O)C(=O)Nc1cccc(c1)NC(=O)c1cc(cc(c1)C(=O)NC)C(=O)NC
Number of atoms63
Net Charge-1
Forcefieldmultiple
Molecule ID719589
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 Time0:08:02 (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