H138O252Si126 | MD Topology | NMR | X-Ray

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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) 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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EJN7
FormulaH138O252Si126
IUPAC InChI Key
AGRPVOSBVQMKTG-QWAYLUKBSA-N
IUPAC InChI
InChI=1S/H138O252Si126/c1-285(2,3)129-336-144-303(42,43)145-337(130-286(4,5)6)147-305(46,47)149-338(131-287(7,8)9,148-304(44,45)146-336)208-367-220-351-166-308(52,53)152-340(133-289(13,14)15)153-309(54,55)167-352(221-367)169-314(64,65)161-346-139-298(32,33)86-260-84-294(24,25)135-342-155-310(56,57)154-341-134-293(22,23)83-259-85-297(30,31)138-345(160-313(62,63)168-351)183-328-107-267-89-301(38,39)142-349-162-315(66,67)170-353-164-306(48,49)150-339(132-288(10,11)12)151-307(50,51)165-354-171-316(68,69)163-350-143-302(40,41)90-268-108-329(184-346)122-280-118-325(180-342)104-264-78-290(16,17)77-263-103-324(179-341,117-279-121-328)191-357(192-325)175-320(73-256)97-274-113-334-127-283-123-330(185-349)109-269-87-299(34,35)140-347-158-311(58,59)156-343-136-295(26,27)81-258-82-296(28,29)137-344-157-312(60,61)159-348-141-300(36,37)88-270-110-331(186-350)124-284-128-335(114-275-98-320)196-359(195-334)176-321(74-257)99-276-111-332-125-281-119-326(181-347)105-265-79-291(18,19)75-261-101-322(177-343
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[SiH3]O[Si@]12O[SiH2]O[Si@]3(O[SiH3])O[SiH2]O[Si@@](O[SiH2]O1)(O[SiH3])O[Si@]14O[Si@]56O[Si@]7(O2)O[Si@@]28O[SiH2]O[Si@@]9%10O[Si@](O3)(O5)O[Si@@]35O[SiH2]O[Si@@]%11(O1)O[SiH2]O[Si](O[SiH2]O[Si@@]1(O4)O[SiH2]O[Si@@](O7)(O[SiH2]O[Si](O[SiH2]O2)(O)O)O[Si@]24O[Si](O[Si@@]7(O8)O[Si](O)(O)O[SiH2]O[Si@@]8%12O[Si@]%13(O%10)O[Si@@]%10(O7)O[Si@@]7(O6)O[Si@]6%14O[Si@@]%15(O%11)O[Si](O)(O)O[SiH2]O[Si@]%11%16O[Si@@](O5)(O%14)O[Si@]5(O%13)O[Si@]%13(O[Si@](O[SiH2]O9)(O[SiH2]O3)O[SiH3])O[Si@@]3(O[SiH2]O%11)O[SiH2]O[Si@]9(O[SiH2]O[Si@](O%13)(O[SiH2]O8)O[Si@]8%11O[Si@]%13%14O[Si@]%17(O5)O[Si@@]5%18O[Si@@]%19(O%10)O[Si](O[Si@@](O[Si@](O7)(O2)O[Si@@](O1)(O[Si](O%15)(O)O)O[Si](O[SiH2]O[Si](O4)(O)O)(O)O)(O[Si](O[Si@@](O6)(O5)O[Si](O)(O)O[Si@]1(O%16)O[Si](O)(O)O[SiH2]O[Si@]24O[Si@@]5(O3)O[Si@@](O%17)(O1)O[Si@@]13O[Si](O[Si@@](O%18)(O[Si](O)(O)O)O[Si](O)(O)O[Si@@]6(O%14)O[Si](O)(O)O[Si@]7%10O[Si@@](O8)(O[SiH2]O[Si](O[Si@](O%12)(O[Si](O%19)(O)O)O%13)(O)O)O[SiH2]O[Si@@]8%12O[Si@]%13(O9)O[Si@](O5)(O%11)O[Si@@]5
Number of atoms516
Net Charge0
Forcefieldmultiple
Molecule ID327499
Visibility Public
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