Molecule Type | heteromolecule |
Residue Name (RNME) | IMP1 |
Formula | C37H52O42 |
IUPAC InChI Key | DCAPJORERIIVGN-JQYZGHCJSA-N |
IUPAC InChI | InChI=1S/C37H52O42/c1-8(20(45)46)9(2-38)69-32(26(57)58)77-34(28(61)62)71-11(4-40)16(22(49)50)75-18(24(53)54)13(6-42)73-36(30(65)66)79-37(31(67)68)74-14(7-43)19(25(55)56)76-17(23(51)52)12(5-41)72-35(29(63)64)78-33(27(59)60)70-10(3-39)15(44)21(47)48/h8-19,32-44H,2-7H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t8-,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19+,32+,33-,34-,35+,36+,37-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H](C)[C@@H](O[C@@H](O[C@@H](O[C@H](CO)[C@@H](C(=O)O)O[C@H]([C@H](CO)O[C@H](C(=O)O)O[C@H](C(=O)O)O[C@H](CO)[C@H](O[C@@H](C(=O)O)[C@@H](O[C@@H](O[C@@H](O[C@H](CO)[C@H](O)C(=O)O)C(=O)O)C(=O)O)CO)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CO |
Number of atoms | 131 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327819 |
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 | 3:50:56 (hh:mm:ss) |
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