Molecule Type | heteromolecule |
Residue Name (RNME) | GLVK |
Formula | C55H75N4O6Mg |
IUPAC InChI Key | DSJXIQQMORJERS-QNTZCRNJSA-M |
IUPAC InChI | InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/t31-,32-,51-;/m1./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@@H]1C2=c3c(C1=O)c(c1=CC4=[N]5[Mg]6([N]7=C2[CH](=[CH](C7=Cc2n6c(C=C5[CH](=[CH]4CC)C)c(c2C)C(=O)C)C)CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)n31)C |
Number of atoms | 140 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302633 |
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 | 0:16:08 (hh:mm:ss) |
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