Molecule Type | heteromolecule |
Residue Name (RNME) | A11X |
Formula | C21H14BrN3O4 |
IUPAC InChI Key | BSODFXGYFQHXOP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H15BrN3O4/c22-16-11-13(9-10-19(16)25(28)29)23-20(26)12-24-17-7-3-1-5-14(17)21(27)15-6-2-4-8-18(15)24/h1-11H,12H2,(H,23,26)(H,28,29) |
IUPAC Name | N-(3-bromo-4-nitrophenyl)-2-(9-oxoacridin-10-yl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(Cn1c2ccccc2c(=O)c2c1cccc2)Nc1ccc(c(c1)Br)[N+](=O)[O-] |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713719 |
ChEMBL ID | 596651 |
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 | 6:57:48 (hh:mm:ss) |
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