Molecule Type | heteromolecule |
Residue Name (RNME) | A8CU |
Formula | C136H120N32O12Zn |
IUPAC InChI Key | PIEORCWMVOHIRS-UDUBCEBVSA-N |
IUPAC InChI | InChI=1S/C136H136N32O12.2Zn/c1-17-97-18-2-89(1)65-161-73-105(145-153-161)81-173-57-49-169-50-58-174-82-108-76-165(156-148-108)69-93-9-25-101(26-10-93)133-121-41-43-123(141-121)134-102-27-11-94(12-28-102)70-166-78-110(150-158-166)86-178-61-53-170-51-59-175-83-106-74-162(154-146-106)66-90-3-19-98(20-4-90)130-115-35-33-113(137-115)129(97)114-34-36-116(138-114)131-99-21-5-91(6-22-99)67-163-75-107(147-155-163)84-176-60-52-171-54-62-179-87-111-79-167(159-151-111)71-95-13-29-103(30-14-95)135(124-44-42-122(133)142-124)126-46-48-128(144-126)136(127-47-45-125(134)143-127)104-31-15-96(16-32-104)72-168-80-112(152-160-168)88-180-64-56-172-55-63-177-85-109-77-164(157-149-109)68-92-7-23-100(24-8-92)132(119-39-37-117(130)139-119)120-40-38-118(131)140-120;;/h1-48,153-160H,49-88H2;;/q-4;2*+2/b129-113-,129-114-,130-115-,130-117-,131-116-,131-118-,132-119-,132-120-,133-121-,133-122-,134-123-,134-125-,135-124-,135-126-,136-127-,136-128-;; |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O1CCOCC2=NNN(C2)Cc2ccc(cc2)C2=c3ccc4n3[Zn@@]35n6c2ccc6C2=c6n3c(cc6)C3=c6n5c(=C4c4ccc(cc4)CN4NN=C(C4)COCCOCCOCC4=NNN(Cc5ccc(C7=c8n9[Zn@@]%10%11n%12c(C(=c%13ccc(n%10%13)C(=c%10n%11c(=C(c9cc8)c8ccc(cc8)CN8NN=C(C8)COCCOCCOCC8=NNN(Cc9ccc3cc9)C8)cc%10)c3ccc(cc3)CN3NN=C(C3)COCCOCCOCC3=NNN(Cc8ccc2cc8)C3)c2ccc(CN3CC(=NN3)COCC1)cc2)ccc7%12)cc5)C4)cc6 |
Number of atoms | 302 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248434 |
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 | 4:22:04 (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