Molecule Type | heteromolecule |
Residue Name (RNME) | PH61 |
Formula | C66O8 |
IUPAC InChI Key | OWXNQDIPCSMQKU-REYJNXMHSA-N |
IUPAC InChI | InChI=1S/C66H60O8/c67-57(68)65(58(69)70)61-49-33-21-9-1-2-6-4-8-16-23(11(4)9)35(33)51(61)42-30(16)20-28-18(8)26-14(6)22-10(2)12-3-5(1)13(21)25-17-7(3)15-24(12)36-34(22)50-38(26)40(28)54-46-32(20)44(42)55-47-45-31-19(27(17)39(37(25)49)53(45)63(55,61)65)29(15)41-43(31)56(48(46)47)64(54)62(50,52(36)41)66(64,59(71)72)60(73)74/h1-56H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t1-,2-,3+,4+,5-,6-,7-,8-,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53-,54-,55+,56+,61-,62-,63+,64+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1(C(=O)O)[C@]23[C@]41[C@H]1[C@H]5[C@H]6[C@@H]4[C@H]4[C@H]7[C@@H]3[C@H]3[C@H]8[C@@H]2[C@H]2[C@@H]1[C@@H]1[C@@H]9[C@H]2[C@@H]2[C@H]8[C@@H]8[C@@H]%10[C@H]3[C@@H]3[C@H]7[C@@H]7[C@H]4[C@@H]4[C@H]6[C@@H]6[C@@H]%11[C@H]5[C@H]1[C@H]1[C@@H]%11[C@H]5[C@H]%11[C@@H]6[C@@H]4[C@H]4[C@@H]7[C@H]6[C@@H]3[C@@H]%10[C@H]3[C@]7%10[C@@]8([C@@H]2[C@H]2[C@@H]9[C@@H]1[C@@H]1[C@H]2[C@H]%10[C@@H]2[C@H]3[C@H]6[C@H]4[C@H]%11[C@@H]2[C@H]51)C7(C(=O)O)C(=O)O |
Number of atoms | 74 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 341305 |
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 | 0:08:09 (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