Molecule Type | heteromolecule |
Residue Name (RNME) | HM53 |
Formula | C82H106 |
IUPAC InChI Key | NLVKAMZWXLJQKB-WOQYKSQVSA-N |
IUPAC InChI | InChI=1S/C82H106/c1-3-27-19-31-23-33-21-29-9-7-26-12-14-38-42-18-16-40-36-6-2-4-28-20-32-24-34-22-30-10-8-25-11-13-37-41-17-15-39-35(5-1)43(27)59-49(31)63-51(33)61-47(29)46(26)54(38)66-70-58(42)56(40)68-60(44(28)36)50(32)64-52(34)62-48(30)45(25)53(37)65-69-57(41)55(39)67(59)75-73(63)79(72(61)66)82-78(70)76(68)74(64)80(71(62)65)81(82)77(69)75/h25-82H,1-24H2/t25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+,40-,41+,42-,43-,44+,45-,46+,47+,48-,49-,50+,51+,52-,53+,54-,55+,56-,57+,58-,59-,60+,61+,62-,63-,64+,65+,66-,67+,68-,69+,70-,71-,72+,73-,74+,75-,76+,77+,78-,79+,80-,81+,82- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1C[C@@H]2C[C@@H]3C[C@@H]4C[C@@H]5CC[C@@H]6[C@H]7[C@H]5[C@H]5[C@H]4[C@H]4[C@H]3[C@H]3[C@H]2[C@@H](C1)[C@@H]1CC[C@@H]2[C@H]8[C@H]1[C@@H]3[C@@H]1[C@@H]4[C@@H]3[C@@H]5[C@@H]4[C@@H]7[C@H](CC6)[C@@H]5[C@H]6[C@H]4[C@H]4[C@H]3[C@H]3[C@H]1[C@@H]8[C@@H]1[C@H]7[C@H]2CC[C@@H]2[C@@H]7[C@@H]7[C@H]8[C@H]1[C@@H]3[C@@H]1[C@@H]4[C@@H]3[C@@H]6[C@H](CC5)[C@@H]4[C@H]5[C@H]3[C@H]3[C@H]1[C@@H]8[C@H](C[C@H]7CC2)C[C@@H]3C[C@@H]5CCC4 |
Number of atoms | 188 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 47474 |
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 | 0:04:02 (hh:mm:ss) |
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