Molecule Type | heteromolecule |
Residue Name (RNME) | JK42 |
Formula | C43H59N4O12 |
IUPAC InChI Key | DFJXYAZETIRXMT-IXZZPMOOSA-N |
IUPAC InChI | InChI=1S/C43H59N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,46,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23-,24+,25-,29-,34+,35+,39+,43-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C2=O)c2C(=O)/C(=C/NN4CC[N@H+](CC4)C)/C(=C(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C |
Number of atoms | 118 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 330506 |
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 | 0:05:38 (hh:mm:ss) |
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