Molecule Type | heteromolecule |
Residue Name (RNME) | _PCF |
Formula | C46H74N2O6 |
IUPAC InChI Key | VEJVAIQRAQEWBO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C46H74N2O6/c1-10-47(11-2)28-20-16-14-18-22-30-52-38-32-40-43(44(49)36(38)26-24-34(5)6)45(50)42-37(27-25-35(7)8)46(51-9)41(33-39(42)54-40)53-31-23-19-15-17-21-29-48(12-3)13-4/h24-25,32-33,47-49H,10-23,26-31H2,1-9H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[NH](CCCCCCCOc1cc2oc3cc(OCCCCCCC[NH](CC)CC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC)CC |
Number of atoms | 128 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 9519 |
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 | 0:30:17 (hh:mm:ss) |
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