Molecule Type | heteromolecule |
Residue Name (RNME) | WAU5 |
Formula | C45H42N2O6 |
IUPAC InChI Key | VQNKETAEGKRTCB-RRHRGVEJSA-N |
IUPAC InChI | InChI=1S/C45H42N2O6/c1-3-5-7-12-16-27(17-13-8-6-4-2)46-41(48)32-22-18-28-30-20-24-34-39-35(44(51)47(43(34)50)40(45(52)53)26-14-10-9-11-15-26)25-21-31(37(30)39)29-19-23-33(42(46)49)38(32)36(28)29/h9-11,14-15,18-25,27,40H,3-8,12-13,16-17H2,1-2H3,(H,52,53)/t40-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)[C@H](c1ccccc1)C(=O)O)CCCCCC |
Number of atoms | 95 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 26459 |
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 | 0:24:17 (hh:mm:ss) |
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