Molecule Type | heteromolecule |
Residue Name (RNME) | HT6J |
Formula | C60H20O20 |
IUPAC InChI Key | CJHHAXRRXSJEKL-JTEPKOQHSA-N |
IUPAC InChI | InChI=1S/C60H22O20/c61-41-21-11-1-2-4-5-3(1)13-24-22(11)42(41,62)48(68)32-17-7-6-8-10-9(7)19-36-34(17)54(48,74)44(24,64)46(66)26(13)28-15(5)30-29-14(4)27-25-12(2)23(21)43(63)45(25,65)55(75)35(33-16(6)31(32)47(41,67)53(33,43)73)18(8)37-39-20(10)40-38(19)58(78,56(36,46)76)50(28,70)52(30,72)60(40,80)59(39,79)51(29,71)49(27,69)57(37,55)77/h21,23,61-80H/t21-,23+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-,51-,52+,53-,54+,55+,56-,57-,58+,59+,60- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@]12c3c4c5[C@]2(O)[C@]2([C@H]6[C@H]7[C@]1(O)[C@]1([C@]8(c3c3c9c4c4c%10c5[C@]5([C@]2(O)c2c6c6c%11c7c1c1[C@]7([C@@]8(c3c3c8c9c4c4c9c%10[C@]5(O)[C@]5(c2c2c6c6c%11c1c1[C@@]7([C@]3(O)[C@]3(c8c4[C@]4([C@@]9([C@@]5(c2c2c6c1[C@@]3([C@@]42O)O)O)O)O)O)O)O)O)O)O)O)O)O |
Number of atoms | 100 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568933 |
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 | 0:05:33 (hh:mm:ss) |
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