Molecule Type | heteromolecule |
Residue Name (RNME) | DFLR |
Formula | C102H60O24 |
IUPAC InChI Key | PIWVZACBVRVXAL-DTLFPTSFSA-N |
IUPAC InChI | InChI=1S/C102H60O24/c1-13-115-73(103)97(74(104)116-14-2)85-49-25-26-50-30-32-52(86(50,85)97)28-27-51(85)31-29(49)57-33-37-61-41-43-63-39-35(59(31)91(63)89(57,61)100(91,79(109)121-19-7)80(110)122-20-8)55(27)88-56(28)36-40-64-44-42-62-38-34(58(30)90(62)92(64,60(32)36)101(90,81(111)123-21-9)82(112)124-22-10)54(26)87(53(25)33)93(98(87,75(105)117-15-3)76(106)118-16-4)65(37)45-46(66(38)93)70(42)96-72(44)48-47(67(39)94(88,68(40)48)99(88,77(107)119-17-5)78(108)120-18-6)71(43)95(96,69(41)45)102(96,83(113)125-23-11)84(114)126-24-12/h13-24H2,1-12H3/t85-,86+,87-,88+,89-,90+,91+,92-,93+,94-,95+,96- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41c1c5[C-]6=[C-]2[C-]2=[C-]7[C-]8=[C-]6[C@]69c5c5c%10c1c1c4c4c%11c3c2c2c3c%11[C@@]%11%12c4c4c1[C@@]1%13[C@]%10(c%10c5c5[C@@]9(C6(C(=O)OCC)C(=O)OCC)c6c8c8[C@]97[C@@]2(C9(C(=O)OCC)C(=O)OCC)c2c3c3[C@@]%12(C%11(C(=O)OCC)C(=O)OCC)c7c4c%13c4c%10c9c5c6c5c8c2c2c3c7c4[C@]39[C@]52C3(C(=O)OCC)C(=O)OCC)C1(C(=O)OCC)C(=O)OCC |
Number of atoms | 186 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335504 |
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 | 1:12:12 (hh:mm:ss) |
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