H102O195Si92 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FIX6
FormulaH102O195Si92
IUPAC InChI Key
NUZCBOYIYKSHSI-DWRCNNKRSA-N
IUPAC InChI
InChI=1S/H102O195Si92/c1-196-63-234(42)71-203-72-236(44)74-204-73-235(43)70-201-68-216(6,7)110-277-125-230(34,35)116-263-86-212-93-271-173-264-85-211-90-266-166-258(65-198-3)111-220(14,15)99-219(12,13)101-240(48)131-238(46)103-222(18,19)114-260(169-266,67-200-5)170-267-94-214-95-274(178-271)180-275-97-215-96-273-175-268(172-263)88-207-77-255(163-277,64-197-2)76-205-78-257-80-206-79-256-75-202-69-217(8,9)109-276(145-234)120-225(24,25)105-242(50)136-247(55)139-252(60)143-251(59,154-282(146-235,165-257)186-268)140-248(56)135-241(49,148-277)106-226(26,27)123-280(184-263,129-233(40,41)119-264)152-244(52,107-227(28,29)122-279(149-240,183-264)126-229(32,33)115-258)138-249(57)141-254(62,162-286(158-248,192-271)194-273)144-253(61)142-250(58)137-243(51)108-228(30,31)124-281(151-242)128-231(36,37)117-262(181-276,83-208-81-256)171-269(191-287(159-250,161-252)195-275,176-272(179-273,89-209-82-257)187-283(147-236,153-247)164-256)92-213-87-265(185-281)118-232(38,39)127-278(150-243)121-224(22,23)102-2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[SiH2]O[Si@]12O[Si](O)(O)O[Si@@]34O[Si@@]56O[SiH2]O[Si@@]7(O2)O[Si@]28O[Si@]9%10O[SiH2]O[Si@]%11%12O[Si@](O7)(O[SiH2]O)O[Si](O)(O)O[Si@@](O[Si@](O3)(O[Si](O[Si](O1)(O)O)(O)O)O)(O[Si@](O8)(O)O[Si@@]1(O)O[Si@]3(O[Si@@]7(O%12)O[Si@@]8%12O[Si@@]%13(O%10)O[SiH2]O[Si@]%10%14O[Si@]%15%16O[Si@@](O5)(O9)O[SiH2]O[Si@]59O[Si@]%17(O[Si](O6)(O)O)O[Si@](O[Si](O4)(O)O)(O[Si@@](O2)(O)O[Si@@](O)(O%15)O[Si@@](O7)(O)O[Si@]2(O[Si@]4(O%13)O[Si@@]6(O)O[Si@]7(O[Si@](O%16)(O)O[Si@](O[Si](O%17)(O)O)(O)O[Si@@]%13(O[Si](O9)(O)O)O[Si@]9(O[SiH2]O[Si@](O5)(O%14)O[Si@@]5(O7)O[Si@](O)(O[SiH2]O[Si@@]7(O[Si@@]%14%15O[Si@@]%16(O%10)O[Si@]%10(O4)O[SiH2]O[Si@@]4(O%12)O[Si@]%12(O[Si](O[Si@](O2)(O[Si@]2(O[Si@](O[Si@](O%11)(O[SiH2]O)O[Si](O1)(O)O)(O[SiH2]O8)O[Si](O)(O)O[Si](O[Si@](O3)(O)O[Si](O2)(O)O)(O)O)O[Si](O4)(O)O)O)(O)O)O[Si](O[Si@@]1(O%10)O[SiH2]O[Si@@](O%15)(O[SiH2]O[Si@@](O5)(O[SiH2]O%16)O[SiH2]O9)O[SiH2]O[Si](O[Si@](O1)(O[Si](O[Si@@](O%12)(O[Si@](O6)(O)O%14)O)(O)O)O[Si@](O)(O[SiH2]O)O[SiH2]O7)(O)O)(O)O)O)O[SiH2]O[
Number of atoms389
Net Charge0
Forcefieldmultiple
Molecule ID248650
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:

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 Time16:34:08 (hh:mm:ss)

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