Molecule Type | heteromolecule |
Residue Name (RNME) | IWRF |
Formula | C52H56N10O26S4 |
IUPAC InChI Key | LBFKGFQIRKPOOT-PJNWGEBRSA-N |
IUPAC InChI | InChI=1S/C52H62N10O26S4/c1-19(43(77)61-25(51(85)86)15-41(73)74)55-45(79)23(13-39(69)70)59-47(81)21(11-37(65)66)57-35(63)17-53-49(83)33-9-7-31(91-33)29-5-3-27(89-29)28-4-6-30(90-28)32-8-10-34(92-32)50(84)54-18-36(64)58-22(12-38(67)68)48(82)60-24(14-40(71)72)46(80)56-20(2)44(78)62-26(52(87)88)16-42(75)76/h3-10,19-27,29,31-34H,11-18H2,1-2H3,(H,53,83)(H,54,84)(H,55,79)(H,56,80)(H,57,63)(H,58,64)(H,59,81)(H,60,82)(H,61,77)(H,62,78)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,85,86)(H,87,88)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,29?,31?,32?,33?,34?/m1/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)[C@H]1C=C[C@@H](S1)[C@@H]1C=C[C@@H](S1)c1ccc(s1)[C@@H]1C=C[C@@H](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 | 148 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 351070 |
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 | 1:14:08 (hh:mm:ss) |
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