C20H19NO3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)APM2
FormulaC20H19NO3
IUPAC InChI Key
QRAZNGDWFTZHAL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19NO3/c1-11-5-6-12-14(9-11)21(4)15-10-16-13(7-8-20(2,3)24-16)19(23)17(15)18(12)22/h5-10,23H,1-4H3
IUPAC Name
5-hydroxy-2,2,9,11-tetramethylpyrano[5,6-b]acridin-6-one
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)n(C)c1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741579
ChEMBL ID 1976807
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 Time3:13:43 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation