Molecule Type | heteromolecule |
Residue Name (RNME) | X3YV |
Formula | C70H102O50 |
IUPAC InChI Key | XJIFKEYGBOSYIM-CJYQPKNTSA-N |
IUPAC InChI | InChI=1S/C70H102O50/c1-41(111-51(11)72)62(83)102-32-53(74)113-43(3)64(85)104-34-55(76)115-45(5)66(87)106-36-57(78)117-47(7)68(89)108-38-59(80)119-49(9)70(91)110-40-60(81)120-50(10)69(90)109-39-58(79)118-48(8)67(88)107-37-56(77)116-46(6)65(86)105-35-54(75)114-44(4)63(84)103-33-52(73)112-42(2)61(82)101-31-30-100-29-28-99-27-26-98-25-24-97-23-22-96-21-20-95-19-18-94-17-16-93-15-14-92-13-12-71/h41-50,71H,12-40H2,1-11H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 222 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613261 |
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 | 2:15:06 (hh:mm:ss) |
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