Molecule Type | heteromolecule |
Residue Name (RNME) | 9QN5 |
Formula | C132H104N6O6Si6 |
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) | C[Si](C#CC1=C2C(=[N]=C(c3c(O)c4c(cc3)cc3c(c4)CC4=[N]=C(C=CC4=C3C#C[Si](C)(C)C)c3c(O)c4c(cc3)cc3C(=C5C(=[N]=C(c6c(O)c7c(cc6)cc6C(=C8C(=[N]=C(c9c(O)c%10c(cc9)cc9C(=C%11C(=[N]=CC=C%11)Cc9c%10)C#C[Si](C)(C)C)C=C8)Cc6c7)C#C[Si](C)(C)C)C=C5)Cc3c4)C#C[Si](C)(C)C)C=C2)Cc2c1cc1c(c2)c(c(cc1)C1=[N]=C2C(=C(C#C[Si](C)(C)C)c3c(C2)cc2c(O)cccc2c3)C=C1)O)(C)C |
Number of atoms | 254 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332031 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 5:11:45 (hh:mm:ss) |
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