C116H330O55Si48 | 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) 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

Data

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

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PCKE
FormulaC116H330O55Si48
IUPAC InChI Key
DRMFZHYWDDPYMW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C116H330O55Si48/c1-111(2,119-174(19,20)133-188(47,48)145-186(43,44)131-172(15,16)117-13)121-176(23,24)135-190(51,52)147-192(55,56)137-178(27,28)123-113(5,6)127-182(35,36)141-196(63,64)150-200(71,72)154-204(79,80)158-208(87,88)162-212(95,96)166-213(97,98)163-209(89,90)159-205(81,82)155-201(73,74)151-197(65,66)143-184(39,40)129-115(9,10)125-180(31,32)139-194(59,60)149-195(61,62)140-181(33,34)126-116(11,12)130-185(41,42)144-199(69,70)153-203(77,78)157-207(85,86)161-211(93,94)165-215(101,102)168-217(105,106)170-219(109,110)171-218(107,108)169-216(103,104)167-214(99,100)164-210(91,92)160-206(83,84)156-202(75,76)152-198(67,68)142-183(37,38)128-114(7,8)124-179(29,30)138-193(57,58)148-191(53,54)136-177(25,26)122-112(3,4)120-175(21,22)134-189(49,50)146-187(45,46)132-173(17,18)118-14/h1-110H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si-](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC(O[Si](O[Si](O[Si](O[Si](OC)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C
Number of atoms549
Net Charge0
Forcefieldmultiple
Molecule ID335487
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History