Molecule Type | heteromolecule |
Residue Name (RNME) | ZFW5 |
Formula | C29H45N2O6P |
IUPAC InChI Key | OYSAEDAOGOYLEI-OKGYKCPCSA-N |
IUPAC InChI | InChI=1S/C29H45N2O6P/c1-8-36-38(34,37-9-2)28(31-20-11-19-30-27(32)23(5)6)25-14-16-26(17-15-25)29(33)35-21-18-24(7)13-10-12-22(3)4/h12,14-18,28,31H,5,8-11,13,19-21H2,1-4,6-7H3,(H,30,32)/b24-18-/t28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOP(=O)([C@@H](c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)NCCCNC(=O)C(=C)C)OCC |
Number of atoms | 83 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371157 |
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 | 0:40:08 (hh:mm:ss) |
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