Molecule Type | heteromolecule |
Residue Name (RNME) | WVVW |
Formula | C33H40N4O6 |
IUPAC InChI Key | LGFIQMBCZRLAEI-DXNSRAELSA-N |
IUPAC InChI | InChI=1S/C33H41N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,19-20,35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-/t19-,20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]1/C(=C/c2[nH]c(c(c2C)CCC(=O)O)CC2=[N]=C(C(=C2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C)CC)/NC(=O)[C@@H]1C |
Number of atoms | 83 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247909 |
PDB hetId | CYC |
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 | 0:02:48 (hh:mm:ss) |
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