C136H120N32O12Zn | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A8CU
FormulaC136H120N32O12Zn
IUPAC InChI Key
SCQRZOUIHOBHSS-UDUBCEBVSA-N
IUPAC InChI
InChI=1S/C136H120N32O12.2Zn/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;;/h1-48,73-80H,49-72,81-88H2;;/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 atoms302
Net Charge0
Forcefieldmultiple
Molecule ID248434
Visibility Public
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Processing Information

QM Processing Stage

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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) >500 500 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:

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Data

Current Processing StateCompleted
Total Processing Time4:22:04 (hh:mm:ss)

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