Molecule Type | heteromolecule |
Residue Name (RNME) | C6C6 |
Formula | C22H15NO3 |
IUPAC InChI Key | LNOQVWKCKYDUIJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H15NO3/c1-23(22(26)14-7-3-2-4-8-14)15-11-12-18-19(13-15)21(25)17-10-6-5-9-16(17)20(18)24/h2-13H,1H3 |
IUPAC Name | N-(9,10-dioxoanthracen-2-yl)-N-methylbenzamide |
Common Name | |
Canonical SMILES (Daylight) | CN(C(=O)c1ccccc1)c1ccc2c(c1)C(=O)c1c(C2=O)cccc1 |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273235 |
ChEMBL ID | 1984720 |
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 | 3:46:54 (hh:mm:ss) |
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