Molecule Type | heteromolecule |
Residue Name (RNME) | 87TJ |
Formula | C74H20O8 |
IUPAC InChI Key | BUHXQPORYBFJJM-IZRMNVJNSA-N |
IUPAC InChI | InChI=1S/C74H20O8/c1-5-79-65(75)73(66(76)80-6-2)69-57-43-33-22-13-9-10-12-17-11(9)18-15-20(13)28(33)39-31-24(15)35-26(18)37-30(17)38-27-19(12)16-21-14(10)23(22)34-29(21)40-32-25(16)36(27)48-52-42(32)54(50(40)58(69)44(34)43)64-56-55-61-51(41(31)53(49(39)57)63(55)72(64,69)73)47(35)59-45(37)46(38)60(48)71(62(52)56)70(59,61)74(71,67(77)81-7-3)68(78)82-8-4/h5-8H2,1-4H3/t69-,70-,71+,72+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41c1c5c6c4c4c7c3c3c8c2c2c1c1c9c2c2c8c8c%10c3c3c7[C@]7%11c4c4c6c6c%12c5c1c1c%12c5c%12c6c4c4[C@]7(C%11(C(=O)OCC)C(=O)OCC)c6c3c%10c3c7c8c2c2c9c1c1c2c7c2c3c6c4c%12c2c51 |
Number of atoms | 102 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335508 |
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 | 0:10:22 (hh:mm:ss) |
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