Molecule Type | heteromolecule |
Residue Name (RNME) | MML7 |
Formula | C75H92O61 |
IUPAC InChI Key | FZSBPBQZDQMYRO-HVKKXNSXSA-N |
IUPAC InChI | InChI=1S/C75H92O61/c1-31(61(92)93)122-47(78)17-108-63(95)33(3)124-49(80)19-110-65(97)35(5)126-51(82)21-112-67(99)37(7)128-53(84)23-114-69(101)39(9)130-55(86)25-116-71(103)41(11)132-57(88)27-118-73(105)43(13)134-59(90)29-120-75(107)45(15)136-60(91)30-121-74(106)44(14)135-58(89)28-119-72(104)42(12)133-56(87)26-117-70(102)40(10)131-54(85)24-115-68(100)38(8)129-52(83)22-113-66(98)36(6)127-50(81)20-111-64(96)34(4)125-48(79)18-109-62(94)32(2)123-46(77)16-76/h31-45,76H,16-30H2,1-15H3,(H,92,93)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)OCC(=O)O[C@H](C(=O)O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 228 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 539304 |
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 | 5:11:09 (hh:mm:ss) |
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