Molecule Type | heteromolecule |
Residue Name (RNME) | HKQD |
Formula | C28H28Br2N6O2S2 |
IUPAC InChI Key | PJPUELCQAQXLLX-ZCCOPBOASA-N |
IUPAC InChI | InChI=1S/C28H34Br2N6O2S2/c1-31-13-15-33(17-31)9-3-11-35-25(19-5-7-21(29)39-19)23-24(27(35)37)26(20-6-8-22(30)40-20)36(28(23)38)12-4-10-34-16-14-32(2)18-34/h5-8,13-16,23-26H,3-4,9-12,17-18H2,1-2H3/t23-,24-,25?,26?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cn1cc[n+](c1)CCCN1C(=[O-])[C@H]2[C@@H]([C@H]1c1ccc(s1)Br)C(=[O-])N([C@@H]2c1ccc(s1)Br)CCC[n+]1ccn(c1)C |
Number of atoms | 68 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 342075 |
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 | 0:10:00 (hh:mm:ss) |
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