Molecule Type | heteromolecule |
Residue Name (RNME) | 4QHZ |
Formula | C55H71N4O6Mg |
IUPAC InChI Key | FBMIDEWOZNHQKD-FOFJUSMOSA-M |
IUPAC InChI | InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4;/h13,25,27-33,36,40,51H,2,12,14-24,26H2,1,3-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+,42-27-,43-28-,44-29-,45-29-,46-27-,47-28-,52-50-;/t32-,33-,51-;/m1./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=Cc1c(C=C)c2=Cc3n4[Mg]56n2c1=CC1=[N]6C(=C2c6n5c(C=c4c(c3C)CC)c(c6C(=O)[C@@H]2C(=O)OC)C)[CH](=[CH]1C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
Number of atoms | 136 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341275 |
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 | 0:20:21 (hh:mm:ss) |
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