Molecule Type | heteromolecule |
Residue Name (RNME) | EJ1E |
Formula | C16H10N2O4 |
IUPAC InChI Key | FERUHHWVLZNKMW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H10N2O4/c1-17-13(19)7-3-5-9-12-10(16(22)18(2)15(9)21)6-4-8(11(7)12)14(17)20/h3-6H,1-2H3 |
IUPAC Name | |
Common Name | 2,7-Dimethylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
Canonical SMILES (Daylight) | O=c1c2ccc3c4c2c(c(=O)n1C)ccc4c(=O)n(c3=O)C |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151380 |
ChemSpider ID | 2043163 |
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, 13:07:01 (hh:mm:ss) |
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