Molecule Type | heteromolecule |
Residue Name (RNME) | OCWS |
Formula | C79H132N16O39 |
IUPAC InChI Key | FWMKIGMQECVEIB-OJGKRGJUSA-N |
IUPAC InChI | InChI=1S/C79H132N16O39/c1-30(64(109)86-34(5)72(117)118)84-70(115)42(18-14-16-24-80)92-50(104)22-20-44(74(121)122)94-66(111)32(3)82-68(113)36(7)126-62-54(90-40(11)102)76(125-13)129-48(28-98)60(62)134-78-53(89-39(10)101)58(108)59(47(27-97)130-78)132-79-55(91-41(12)103)63(61(49(29-99)131-79)133-77-52(88-38(9)100)57(107)56(106)46(26-96)128-77)127-37(8)69(114)83-33(4)67(112)95-45(75(123)124)21-23-51(105)93-43(19-15-17-25-81)71(116)85-31(2)65(110)87-35(6)73(119)120/h30-37,42-49,52-63,76-79,96-99,106-108H,14-29,80-81H2,1-13H3,(H,82,113)(H,83,114)(H,84,115)(H,85,116)(H,86,109)(H,87,110)(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,111)(H,95,112)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t30-,31-,32+,33+,34-,35-,36-,37-,42+,43+,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,63+,76-,77+,78+,79+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](O[C@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCCCN)C)C)NC(=O)C)OC)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C)C |
Number of atoms | 266 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335898 |
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 | 4:37:31 (hh:mm:ss) |
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