Molecule Type | heteromolecule |
Residue Name (RNME) | GMCF |
Formula | C18H11NO4 |
IUPAC InChI Key | ODNGTRBVIQZAHC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H12NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-4,6-7H,5,8H2,1H3 |
IUPAC Name | |
Common Name | 9-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one |
Canonical SMILES (Daylight) | COc1cccc2c1C(=O)[C]1=c3c2c2OCOc2cc3=CC=[N]=1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274417 |
ChemSpider ID | 304552 |
ChEMBL ID | 521933 |
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 | 1 day, 10:17:12 (hh:mm:ss) |
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