Molecule Type | heteromolecule |
Residue Name (RNME) | W1MC |
Formula | C33H38O20 |
IUPAC InChI Key | XKTGGXMUZOJMDT-VUUOVQHLSA-N |
IUPAC InChI | InChI=1S/C33H48O20/c1-3-14(24(34)35)5-16(26(38)39)7-18(28(42)43)9-20(30(46)47)11-22(32(50)51)13-23(33(52)53)12-21(31(48)49)10-19(29(44)45)8-17(27(40)41)6-15(4-2)25(36)37/h14-23H,3-13H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t14-,15+,16-,17+,18-,19+,20-,21+,22-,23+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | 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)CC |
Number of atoms | 91 |
Net Charge | -10 |
Forcefield | multiple |
Molecule ID | 225898 |
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 | 4:02:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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