Molecule Type | heteromolecule |
Residue Name (RNME) | 21DI |
Formula | C55H73N4O5Mg |
IUPAC InChI Key | PDDFDONFWIXLFX-NUBLUYEASA-M |
IUPAC InChI | InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h26,28-33,51H,13-25,27H2,1-12H3,(H-,56,59,61);/q-1;+2/p-1/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,51-;/m1./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@@H]1C2=c3c(C1=O)c(/c/1=C/C4=[N]/[C](=C\c5n([Mg]n31)c(/C=[C]/1\[N]=C2C(=C1C)CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)c(c5CC)C)/C(=C4CC)C)C |
Number of atoms | 137 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248387 |
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 | 0:31:09 (hh:mm:ss) |
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