Molecule Type | heteromolecule |
Residue Name (RNME) | VMOP |
Formula | C150H227O60 |
IUPAC InChI Key | XCEUVZFQHCJQSR-PHDOQZKJSA-N |
IUPAC InChI | InChI=1S/C150H242O60/c1-32-91(92(151)152)62-123(34-3,94(155)156)64-125(36-5,96(159)160)66-127(38-7,98(163)164)68-129(40-9,100(167)168)70-131(42-11,102(171)172)72-133(44-13,104(175)176)74-135(46-15,106(179)180)76-137(48-17,108(183)184)78-139(50-19,110(187)188)80-141(52-21,112(191)192)82-143(54-23,114(195)196)84-145(56-25,116(199)200)86-147(58-27,118(203)204)88-149(60-29,120(207)208)90-150(61-30,121(209)210)89-148(59-28,119(205)206)87-146(57-26,117(201)202)85-144(55-24,115(197)198)83-142(53-22,113(193)194)81-140(51-20,111(189)190)79-138(49-18,109(185)186)77-136(47-16,107(181)182)75-134(45-14,105(177)178)73-132(43-12,103(173)174)71-130(41-10,101(169)170)69-128(39-8,99(165)166)67-126(37-6,97(161)162)65-124(35-4,95(157)158)63-122(31,33-2)93(153)154/h91H,32-90H2,1-31H3,(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)/t91-,122-,123-,124-,125+,126+,127-,128-,129+,130+,131-,132-,133+,134+,135-,136-,137+,138+,139-,140-,141+,142+,143-,144-,145+,146+,147-,148-,149+,150+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@H](C(=O)O)CC)CC)CC)C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC |
Number of atoms | 437 |
Net Charge | -15 |
Forcefield | multiple |
Molecule ID | 701805 |
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 | 8:07:12 (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