Molecule Type | heteromolecule |
Residue Name (RNME) | 1RUI |
Formula | C120 |
IUPAC InChI Key | CFHBRMHPRQFNLO-KRJJLZACSA-N |
IUPAC InChI | InChI=1S/C120H82/c1-2-22-24-5-6-26-28-9-10-30-29-8-7-27-25-4-3-23-21(1)41-42(22)62-64-44(24)46(26)66-68-48(28)50(30)73-70-49(29)47(27)67-65-45(25)43(23)63-61(41)81-82(62)102-105-84(64)86(66)109-113-89(68)93(73)117-114-90(70)87(67)110-106-85(65)83(63)103-101(81)104-88-69-51-31-11-12-33-34-15-16-37-38-19-20-40-39-18-17-36-35-14-13-32(31)53-54(35)75-76-57(36)58(39)79-80-60(40)59(38)78-77-56(37)55(34)74-72(52(33)51)91(88)108(103)112(106)95(74)96(77)116(110)119(114)99(78)100(80)120(117)118(113)98(79)97(76)115(109)111(105)94(75)92(71(53)69)107(102)104/h1-20,41-42,61-120H/t41-,42+,61+,62-,63-,64+,65+,66-,67-,68+,69+,70+,71-,72-,73-,74+,75+,76-,77-,78+,79+,80-,81-,82+,83+,84-,85-,86+,87+,88-,89-,90-,91+,92+,93+,94-,95-,96+,97+,98-,99-,100+,101+,102-,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-,113+,114+,115+,116+,117-,118-,119-,120+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1=CC2=c3ccc4=c5ccc6=c7ccc8=c9ccc%10=C1[C@@H]1[C@H]2[C@@H]2[C@@H]%11c3c4[C@@H]3[C@@H]4c5c6[C@H]5[C@H]6[C@@H]4[C@H]4[C@H]%12[C@@H]3[C@@H]%11[C@H]3[C@H]%11[C@@H]2[C@H]2[C@@H]1[C@H]1c%10c9[C@H]9[C@H]%10c8c7[C@@H]5[C@@H]5[C@H]%10[C@@H]7[C@@H]8[C@H]9[C@H]1[C@@H]1[C@H]2[C@@H]2[C@H]%11[C@@H]9[C@@H]%10[C@H]3[C@H]%12[C@@H]3[C@@H]%11[C@H]4[C@@H]4[C@H]6[C@H]5[C@@H]5[C@H]7[C@@H]6[C@@H]7[C@H]8[C@H]1[C@@H]1[C@H]2[C@@H]2[C@H]9c8c9[C@H]%10[C@H]3c3c%10[C@H]%11[C@@H]%11[C@H]4[C@H]5[C@@H]4[C@H]6c5c6[C@H]7[C@H]1c1c2c2=c8ccc9=c3ccc%10=c3c%11c4c(=c5ccc6=c1cc2)cc3 |
Number of atoms | 120 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769282 |
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 | 0:30:09 (hh:mm:ss) |
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