C132H104N6O6Si6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9QN5
FormulaC132H104N6O6Si6
IUPAC InChI Key
GPVQBNWFIBVWPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C132H110N6O6Si6/c1-145(2,3)51-44-87-93-22-20-50-133-121(93)69-82-64-111-76(58-105(82)87)24-29-99(128(111)140)117-40-35-95-89(46-53-147(7,8)9)107-60-78-26-31-101(130(142)113(78)66-84(107)71-123(95)135-117)119-42-37-97-91(48-55-149(13,14)15)109-62-80-28-33-103(132(144)115(80)68-86(109)73-125(97)137-119)120-43-38-98-92(49-56-150(16,17)18)108-61-79-27-32-102(131(143)114(79)67-85(108)74-126(98)138-120)118-41-36-96-90(47-54-148(10,11)12)106-59-77-25-30-100(129(141)112(77)65-83(106)72-124(96)136-118)116-39-34-94-88(45-52-146(4,5)6)104-57-75-21-19-23-127(139)110(75)63-81(104)70-122(94)134-116/h19-43,50,57-68,139-144H,69-74H2,1-18H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1c(ccc2c1cc1CC3=[N]=C(C=CC3=C(c1c2)C#C[Si](C)(C)C)c1ccc2c(c1O)cc1c(c2)C(=C2C(=[N]=C(C=C2)c2ccc3c(c2O)cc2c(c3)C(=C3C(=[N]=CC=C3)C2)C#C[Si](C)(C)C)C1)C#C[Si](C)(C)C)C1=[N]=C2C(=C(C#C[Si](C)(C)C)c3c(C2)cc2c(c3)ccc(c2O)C2=[N]=C3C(=C(C#C[Si](C)(C)C)c4c(C3)cc3c(c4)ccc(c3O)C3=[N]=C4C(=C(C#C[Si](C)(C)C)c5c(C4)cc4c(c5)cccc4O)C=C3)C=C2)C=C1
Number of atoms254
Net Charge0
Forcefieldmultiple
Molecule ID332031
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time5:11:45 (hh:mm:ss)

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