Molecule Type | heteromolecule |
Residue Name (RNME) | _UNP |
Formula | C37H40O24 |
IUPAC InChI Key | QZVGZOUMPXOMNE-OEBLNEQGSA-N |
IUPAC InChI | InChI=1S/C37H52O24/c1-14(26(38)39)3-16(28(42)43)5-18(30(46)47)7-20(32(50)51)9-22(34(54)55)11-24(36(58)59)13-25(37(60)61)12-23(35(56)57)10-21(33(52)53)8-19(31(48)49)6-17(29(44)45)4-15(2)27(40)41/h14-25H,3-13H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t14-,15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | 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 | 101 |
Net Charge | -12 |
Forcefield | multiple |
Molecule ID | 16405 |
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 | 0:18:10 (hh:mm:ss) |
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