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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | GF8R |
Formula | C226H394O115 |
IUPAC InChI Key | SBUKKSNVAUPRMW-PWQFJBJISA-N |
IUPAC InChI | InChI=1S/C226H414O115/c1-182(202(227)228)153-192(212(247)248)167-222(3,177-337-148-143-332-138-133-327-128-123-322-118-113-317-108-103-312-98-93-307-88-83-302-78-73-297-68-63-292-58-53-287-48-43-282-38-33-277-28-23-272-18-13-267-8)169-194(214(251)252)159-184(204(231)232)155-186(206(235)236)161-196(216(255)256)171-224(5,179-339-150-145-334-140-135-329-130-125-324-120-115-319-110-105-314-100-95-309-90-85-304-80-75-299-70-65-294-60-55-289-50-45-284-40-35-279-30-25-274-20-15-269-10)173-198(218(259)260)163-188(208(239)240)157-190(210(243)244)165-200(220(263)264)175-226(7,181-341-152-147-336-142-137-331-132-127-326-122-117-321-112-107-316-102-97-311-92-87-306-82-77-301-72-67-296-62-57-291-52-47-286-42-37-281-32-27-276-22-17-271-12)176-201(221(265)266)166-191(211(245)246)158-189(209(241)242)164-199(219(261)262)174-225(6,180-340-151-146-335-141-136-330-131-126-325-121-116-320-111-106-315-101-96-310-91-86-305-81-76-300-71-66-295-61-56-290-51-46-285-41-36-280-31-26-275-21-16-270-11)172-197(217(257)258)162-187(207(237)238)156-185(205(233)234)160-195(215(253)254)170-223(4,168-193(213(249)250)154-183(2)203(229)230)178-338-149-144-333-139-134-328-129-124-323-119-114-318-109-104-313-99-94-308-89-84-303-79-74-298-69-64-293-59-54-288-49-44-283-39-34-278-29-24-273-19-14-268-9/h182-201H,13-181H2,1-12H3,(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)/t182-,183+,184+,185-,186-,187+,188+,189-,190-,191+,192-,193+,194+,195-,196-,197+,198+,199-,200-,201+,222-,223+,224-,225+,226- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[C@](C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@@](C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@@](C[C@H](C(=O)O)C[C@H](C(=O)O)C)(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C)(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C)(C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@](C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@](C[C@@H](C(=O)O)C[C@@H](C(=O)O)C)(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C)(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C)C |
Number of atoms | 735 |
Net Charge | -16 |
Forcefield | multiple |
Molecule ID | 911278 |
Visibility | Public |
Molecule Tags |
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