Molecule Type | heteromolecule |
Residue Name (RNME) | APM2 |
Formula | C20H19NO3 |
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 atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741579 |
ChEMBL ID | 1976807 |
Visibility | Public |
Molecule Tags |
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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 |
Current Processing State | Completed |
Total Processing Time | 3:13:43 (hh:mm:ss) |
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