C23H16N2O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TU6E
FormulaC23H16N2O3
IUPAC InChI Key
HWQHXQCQIRAPKU-QHCPKHFHSA-N
IUPAC InChI
InChI=1S/C23H16N2O3/c26-20(15-8-2-1-3-9-15)14-23(28)17-11-5-7-13-19(17)25-21(27)16-10-4-6-12-18(16)24-22(23)25/h1-13,28H,14H2/t23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C2=CC=CC=[C]2=[N]=C2N1c1ccccc1[C@@]2(O)CC(=O)c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781107
ChEMBL ID 459039
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 Time3:37:39 (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