Molecule Type | heteromolecule |
Residue Name (RNME) | J6YG |
Formula | C45H47N3O7S2 |
IUPAC InChI Key | NQJIUKWUNDTXKV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C45H51N3O7S2/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54/h7-30,45-46,49-54H,4-6,31-32H2,1-3H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOc1ccc(cc1)Nc1ccc(cc1)[C@@H](c1ccc(cc1)[N+](Cc1cccc(c1)S(O)(O)O)CC)c1ccc(cc1)N(Cc1cccc(c1)S(O)(O)O)CC |
Number of atoms | 104 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 845006 |
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 | 0:18:04 (hh:mm:ss) |
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