Molecule Type | heteromolecule |
Residue Name (RNME) | B8HN |
Formula | C50H65BCl4N4O6P |
IUPAC InChI Key | BOVXGWQRYJNWDU-LOYCUKJKSA-N |
IUPAC InChI | InChI=1S/C50H66BCl4N4O6P/c1-5-9-11-13-29-62-66(60,63-30-14-12-10-6-2)50(56-25-26-57(7-3)8-4)39-18-24-47-48(31-39)65-51(64-47)41-19-15-38(16-20-41)34-58-27-28-59(37-58)35-49(44-23-22-43(53)33-46(44)55)61-36-40-17-21-42(52)32-45(40)54/h15-24,27-28,31-33,49-50,56H,5-14,25-26,29-30,34-37H2,1-4H3/t49-,50+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCOP(=O)([C@H](c1ccc2c(c1)OB(O2)c1ccc(cc1)C[n+]1ccn(c1)C[C@@H](c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)NCCN(CC)CC)OCCCCCC |
Number of atoms | 131 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1249908 |
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 | 0:20:04 (hh:mm:ss) |
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