Molecule Type | heteromolecule |
Residue Name (RNME) | 59EI |
Formula | C95H50O20 |
IUPAC InChI Key | JMQRHGZUWCCCGC-FXUKMBDVSA-N |
IUPAC InChI | InChI=1S/C95H50O20/c1-11-106-71(96)91(72(97)107-12-2)81-51-27-23-21-22-24-28(27)52(81)36-40-60-44-46-62-42-38-54-30(26(22)34-32(24)56(36)84(60)86(62,58(34)38)94(84,77(102)112-17-7)78(103)113-18-8)29-25(21)33-31(23)55-35(51)39-59-43-45-61-41-37(57(33)85(61)83(55,59)93(85,75(100)110-15-5)76(101)111-16-6)53(29)82(54)88(92(82,73(98)108-13-3)74(99)109-14-4)65(41)49-50(66(42)88)70(46)90-68(44)48-47(63(39)87(81,91)64(40)48)67(43)89(90,69(45)49)95(90,79(104)114-19-9)80(105)115-20-10/h11-20H2,1-10H3/t81-,82+,83-,84+,85+,86-,87+,88-,89+,90- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1(C(=O)OCC)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5[C@@]5%10c6c6c3[C@]3%11[C@]%12(c7c7c2[C@@]2%13c8c8c4[C@]4%14[C@@]1(c1c9c9[C@]5(C%10(C(=O)OCC)C(=O)OCC)c5c6c%11c6c%10c%12c7c7[C@]2(C%13(C(=O)OCC)C(=O)OCC)c2c8c%14c8c1c1c9c5c6c5c%10c7c2c8c15)C4(C(=O)OCC)C(=O)OCC)C3(C(=O)OCC)C(=O)OCC |
Number of atoms | 165 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335505 |
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 | 0:49:39 (hh:mm:ss) |
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