Molecule Type | heteromolecule |
Residue Name (RNME) | U1TJ |
Formula | C54H71N4O6Mg |
IUPAC InChI Key | OZIOMWOOCULPDB-RMRBNXGDSA-M |
IUPAC InChI | InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H,57,58,59,61);/q;+1/p-1/b33-24+,41-26-,42-27-,43-26-,44-28-,45-28-,46-27-,51-49-;/t31-,32-,50-;/m1./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CC1=C(C)/[C]2/[N]/[C]/1=C\C1=[N]/[C](=C\c3n4[Mg][N]5=C([CH](=[CH](C5=C5c4c(c3C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)\C=2)/C(=C1C)CC |
Number of atoms | 135 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341274 |
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 | 0:20:05 (hh:mm:ss) |
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