Molecule Type | heteromolecule |
Residue Name (RNME) | 94LE |
Formula | C74H77N2O21S2 |
IUPAC InChI Key | RNPYBDQWHNOMOB-YLEDJQTOSA-N |
IUPAC InChI | InChI=1S/C74H80N2O21S2/c1-41-55(37-74(86)67(96-69(84)46-21-15-10-16-22-46)65-72(6,56(79)36-57-73(65,39-90-57)97-43(3)78)66(82)63(93-42(2)77)60(41)71(74,4)5)94-70(85)64(61(44-17-11-8-12-18-44)75-68(83)45-19-13-9-14-20-45)95-59(81)27-32-99-98-31-26-58(80)88-29-30-89-62-50-38-76-28-25-48-34-53-54(92-40-91-53)35-49(48)51(76)33-47(50)23-24-52(62)87-7/h8-24,33-35,38,41,47,55-57,60-61,63-65,67,79,86H,25-32,36-37,39-40H2,1-7H3,(H,75,83)/t41-,47?,55+,56-,57-,60+,61-,63+,64-,65+,67+,72+,73+,74+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C(OCCOC(=O)CCSSCCC(=O)O[C@@H]([C@H](c2ccccc2)NC(=O)c2ccccc2)C(=O)O[C@@H]2C[C@@]3(O)[C@H](OC(=O)c4ccccc4)[C@H]4[C@]5(CO[C@H]5C[C@@H]([C@]4(C(=O)[C@@H]([C@@H]([C@H]2C)C3(C)C)OC(=O)C)C)O)OC(=O)C)C2=CN3C(=C[C@H]2C=C1)c1cc2OCOc2cc1CC3 |
Number of atoms | 176 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 365399 |
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 | 1:10:23 (hh:mm:ss) |
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