Molecule Type | heteromolecule |
Residue Name (RNME) | 9DKD |
Formula | C55H90O7P2 |
IUPAC InChI Key | NTXGVHCCXVHYCL-RDQGWRCRSA-N |
IUPAC InChI | InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ |
IUPAC Name | |
Common Name | C55-isoprenylpyrophosphate |
Canonical SMILES (Daylight) | C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(\CC/C=C(/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)\C)/C)\C |
Number of atoms | 154 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 330308 |
ChemSpider ID | 4444213 |
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 | 1:30:11 (hh:mm:ss) |
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