Molecule Type | heteromolecule |
Residue Name (RNME) | 9T1Y |
Formula | H72O160Si62 |
IUPAC InChI Key | OCVDIPZCGNXSPC-OYSLBFKFSA-N |
IUPAC InChI | InChI=1S/H72O160Si62/c1-161(2)73-163(5,6)86-199(68)134-204-99-173(25,26)80-174(27,28)101-205-109-181(41,42)92-191(60)88-179(37,38)89-193(62)90-180(39,40)91-194(63)124-196(65,130-205)96-185(49,50)113-212-120-189(57,58)119-211-104-172(23,24)79-167(13,14)85-195(64)121-192(61)93-182(43,44)110-207-111-184(47,48)95-198(67)127-201(70)122-190(59)83-164(7,8)77-165(9,10)87-200(69,135-207)137-217-132-197(66,126-202(71,125-194)128-201)97-186(51,52)114-213(150-218(129-193,142-205)158-219(133-198,148-212)157-217)116-187(53,54)115-206(98-168(15,16)74-161)138-203(72,123-191)139-220(141-204,149-212)159-222(154-213)152-210-105-176(31,32)82-177(33,34)107-215(136-199,140-206)156-216(146-211,108-178(35,36)81-175(29,30)100-204)155-214(131-195,145-210)106-170(19,20)76-162(3,4)75-169(17,18)102-208(112-183(45,46)94-192,151-221(143-207,153-211)160-222)144-209(147-217,117-188(55,56)118-210)103-171(21,22)78-166(11,12)84-190/h1-72H/t190-,191+,192+,193-,194-,195+,196-,197-,198-,199+,200-,201+,202+,203-,204+,205+,206+,207+,208+,209+,210-,211-,212-,213-,214+,215-,216+,217-,218+,219-,220-,221+,222+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[Si]1(O)O[Si](O)(O)O[Si@@]2(O)O[Si@@]3(O)O[Si@@]4(O[Si@@]56O[Si@]78O[Si@@](O1)(O)O[Si@]1(O[Si](O)(O)O[Si@]9(O)O[Si@@]%10(O)O[Si@@]%11%12O[Si@@]%13%14O[Si](O[Si@@](O7)(O[Si](O[Si](O2)(O)O)(O)O)O[Si@](O[Si@]2(O1)O[Si@@]1(O[Si@]7%15O[Si@@]%16(O6)O[Si](O[Si@](O2)(O[Si](O)(O)O[Si](O%10)(O)O)O[Si@@]2(O%11)O[Si@]6(O[Si](O[Si](O%14)(O)O)(O)O)O[Si@@]%10(O[Si@@](O%15)(O[Si](O[Si](O2)(O)O)(O)O)O[Si](O[Si](O[Si@]2%11O[Si@]%14(O5)O[Si@]5(O[Si](O[Si@](O8)(O)O[Si@](O3)(O)O[Si@](O)(O[Si](O[Si@@](O%14)(O)O[Si](O)(O)O[Si@@](O[Si](O2)(O)O)(O[Si@](O7)(O)O[Si@](O[Si](O5)(O)O)(O6)O[Si](O)(O)O[Si](O[Si](O%10)(O)O)(O)O)O)(O)O)O[Si@](O%11)(O[Si](O%16)(O)O)O)(O)O)O1)(O)O)(O)O)O)(O)O)O%13)(O[Si](O)(O)O[Si](O)(O)O[Si](O%12)(O)O)O[Si](O9)(O)O)(O)O)O[Si](O)(O)O4)O |
Number of atoms | 294 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769357 |
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 | 4:42:07 (hh:mm:ss) |
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