Molecule Type | heteromolecule |
Residue Name (RNME) | K367 |
Formula | C74H113N3O60 |
IUPAC InChI Key | DACHMPPGXWOJEE-DELBHBGMSA-N |
IUPAC InChI | InChI=1S/C74H113N3O60/c1-45(130-67(92)122-39-49(5)134-71(96)126-43-53(9)136-73(98)124-41-51(7)132-69(94)120-37-47(3)128-65(90)116-33-31-114-63(88)112-29-27-110-61(86)108-25-23-106-59(84)104-21-19-102-57(82)100-17-15-78)35-118-55(80)76-13-11-75-12-14-77-56(81)119-36-46(2)131-68(93)123-40-50(6)135-72(97)127-44-54(10)137-74(99)125-42-52(8)133-70(95)121-38-48(4)129-66(91)117-34-32-115-64(89)113-30-28-111-62(87)109-26-24-107-60(85)105-22-20-103-58(83)101-18-16-79/h45-54,75,78-79H,11-44H2,1-10H3,(H,76,80)(H,77,81)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)NCCNCCNC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 250 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249825 |
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 | 0:59:44 (hh:mm:ss) |
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