Molecule Type | heteromolecule |
Residue Name (RNME) | FZ1T |
Formula | C64H32Br8N8Mg |
IUPAC InChI Key | KYFUQQHLAMKJSM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C64H32Br8N8.Mg/c65-41-17-1-33(2-18-41)49-50(34-3-19-42(66)20-4-34)58-73-57(49)77-59-51(35-5-21-43(67)22-6-35)52(36-7-23-44(68)24-8-36)61(74-59)79-63-55(39-13-29-47(71)30-14-39)56(40-15-31-48(72)32-16-40)64(76-63)80-62-54(38-11-27-46(70)28-12-38)53(60(75-62)78-58)37-9-25-45(69)26-10-37;/h1-32H;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Brc1ccc(cc1)C1=[C]2=[N]=[C]3=[N]=[C](=[N]=c4n5[Mg]N2[C](=C1c1ccc(cc1)Br)=[N]=[C]1=[N]=[C](=[N]=c5c(c4c2ccc(cc2)Br)c2ccc(cc2)Br)C(=C1c1ccc(cc1)Br)c1ccc(cc1)Br)C(=C3c1ccc(cc1)Br)c1ccc(cc1)Br |
Number of atoms | 113 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 537011 |
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 | 0:12:08 (hh:mm:ss) |
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