Molecule Type | heteromolecule |
Residue Name (RNME) | KG2X |
Formula | C60H70O40 |
IUPAC InChI Key | TYILANKQDLOFBA-JOFHFWFGSA-N |
IUPAC InChI | InChI=1S/C60H82O40/c1-22(42(63)64)4-24(44(67)68)6-26(46(71)72)8-28(48(75)76)10-30(50(79)80)12-32(52(83)84)14-34(54(87)88)16-36(56(91)92)18-38(58(95)96)20-40(60(99)100)21-39(59(97)98)19-37(57(93)94)17-35(55(89)90)15-33(53(85)86)13-31(51(81)82)11-29(49(77)78)9-27(47(73)74)7-25(45(69)70)5-23(43(65)66)2-3-41(61)62/h22-40H,2-21H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37+,38-,39+,40-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C |
Number of atoms | 170 |
Net Charge | -12 |
Forcefield | multiple |
Molecule ID | 262057 |
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 | 0:53:11 (hh:mm:ss) |
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