Molecule Type | heteromolecule |
Residue Name (RNME) | E9JT |
Formula | C45H62O30 |
IUPAC InChI Key | ATQWZWZVASXCPW-OEEHDOTQSA-N |
IUPAC InChI | InChI=1S/C45H62O30/c1-17(32(48)49)4-19(34(52)53)6-21(36(56)57)8-23(38(60)61)10-25(40(64)65)12-27(42(68)69)14-29(44(72)73)16-30(45(74)75)15-28(43(70)71)13-26(41(66)67)11-24(39(62)63)9-22(37(58)59)7-20(35(54)55)5-18(33(50)51)2-3-31(46)47/h17-30H,2-16H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)/t17-,18+,19+,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-,30-/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 |
Number of atoms | 137 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701621 |
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 | 0:34:05 (hh:mm:ss) |
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