Molecule Type | heteromolecule |
Residue Name (RNME) | RWFH |
Formula | C86H132O42 |
IUPAC InChI Key | PIDJSXFWXYIMAY-NMLFIRTMSA-N |
IUPAC InChI | InChI=1S/C86H132O42/c1-22-65(88)44-85(107)128-66(23-2)45-86(108)127-64(21)43-84(106)126-63(20)42-83(105)125-62(19)41-82(104)124-61(18)40-81(103)123-60(17)39-80(102)122-59(16)38-79(101)121-58(15)37-78(100)120-57(14)36-77(99)119-56(13)35-76(98)118-55(12)34-75(97)117-54(11)33-74(96)116-53(10)32-73(95)115-52(9)31-72(94)114-51(8)30-71(93)113-50(7)29-70(92)112-49(6)28-69(91)111-48(5)27-68(90)110-47(4)26-67(89)109-46(3)24-25-87/h25,46-66,88H,22-24,26-45H2,1-21H3/t46-,47+,48-,49+,50+,51+,52-,53+,54+,55+,56-,57+,58-,59+,60+,61+,62-,63+,64+,65-,66+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [CH-2](OC(=O)C[C@@H](CC)O)(CC)CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=O)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 260 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 700156 |
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 | 3:28:07 (hh:mm:ss) |
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