Molecule Type | heteromolecule |
Residue Name (RNME) | GFDO |
Formula | C78O24 |
IUPAC InChI Key | IQWYPPIOFFBDMJ-RADPGYFNSA-N |
IUPAC InChI | InChI=1S/C78H12O24/c79-49(80)73(50(81)82)61-25-1-2-27(61)7-9-36-16-13-31(64(36,61)73)6-4(25)29-3-5-30-11-12-35-10-8(28(2)63(35)62(30,26(1)3)74(63,51(83)84)52(85)86)34(7)67-37(9)19-21-46-22-20(38(10)68(46,67)76(67,55(91)92)56(93)94)40(12)69-39(11)14-17-43-18-15(33(6)65(29)66(43,32(5)14)75(65,53(87)88)54(89)90)41(13)70-45(18)23-24(47(21)71(70,42(16)19)78(70,59(99)100)60(101)102)48(22)72(69,44(17)23)77(69,57(95)96)58(97)98/h(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t61-,62-,63+,64+,65-,66+,67+,68-,69+,70+,71-,72- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1(C(=O)O)[C@@]23[C@@]41[C-]1=[C-]5c6c2c2c7c3c3c8c4c4[C-]1=[C-]1[C-]9=[C-]5[C@@]5%10c6c6c2[C@@]2%11[C@]%12(c7c7c3[C@@]3%13c8c8c4[C@]4%14[C@@]1(c1c9c9[C@]5(C%10(C(=O)O)C(=O)O)c5c6c2c2c6c%12c7c7[C@]3(C%13(C(=O)O)C(=O)O)c3c8c%14c8c1c1c9c5c2[C@@]25c6c7c3c8[C@@]12C5(C(=O)O)C(=O)O)C4(C(=O)O)C(=O)O)C%11(C(=O)O)C(=O)O |
Number of atoms | 102 |
Net Charge | -12 |
Forcefield | multiple |
Molecule ID | 335514 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:09:11 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted