Molecule Type | heteromolecule |
Residue Name (RNME) | 5YMM |
Formula | C60H60N10O26S6 |
IUPAC InChI Key | XKHSVQMGJXPTGU-JEDGRRCBSA-N |
IUPAC InChI | InChI=1S/C60H60N10O26S6/c1-23(51(85)69-29(59(93)94)19-49(81)82)63-53(87)27(17-47(77)78)67-55(89)25(15-45(73)74)65-43(71)21-61-57(91)41-13-11-39(101-41)37-9-7-35(99-37)33-5-3-31(97-33)32-4-6-34(98-32)36-8-10-38(100-36)40-12-14-42(102-40)58(92)62-22-44(72)66-26(16-46(75)76)56(90)68-28(18-48(79)80)54(88)64-24(2)52(86)70-30(60(95)96)20-50(83)84/h3-14,23-30H,15-22H2,1-2H3,(H,61,91)(H,62,92)(H,63,87)(H,64,88)(H,65,71)(H,66,72)(H,67,89)(H,68,90)(H,69,85)(H,70,86)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,93,94)(H,95,96)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O)CNC(=O)C1=CC=[C-](S1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O |
Number of atoms | 162 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 351185 |
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 | 1:46:04 (hh:mm:ss) |
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