Molecule Type | heteromolecule |
Residue Name (RNME) | THA4 |
Formula | C75H132O20 |
IUPAC InChI Key | GOVZWQZNSBEVRO-RIRNUWIWSA-N |
IUPAC InChI | InChI=1S/C75H132O20/c1-21-26-31-36-43-71(11,12)66(81)87-49-42-58(88-54(7)77)61(93-68(83)73(15,16)45-38-33-28-23-3)51-62(90-56(9)79)65(95-70(85)75(19,20)47-40-35-30-25-5)52-63(91-57(10)80)64(94-69(84)74(17,18)46-39-34-29-24-4)50-60(89-55(8)78)59(41-48-86-53(6)76)92-67(82)72(13,14)44-37-32-27-22-2/h58-65H,21-52H2,1-20H3/t58-,59+,60-,61+,62-,63-,64+,65+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(C(=O)O[C@H]([C@@H](C[C@@H]([C@H](OC(=O)C)CCOC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)OC(=O)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)C[C@H]([C@@H](OC(=O)C(CCCCCC)(C)C)CCOC(=O)C)OC(=O)C)OC(=O)C)(C)C |
Number of atoms | 227 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350954 |
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 | 1:14:05 (hh:mm:ss) |
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