Molecule Type | heteromolecule |
Residue Name (RNME) | IIPF |
Formula | C34H36N4O6 |
IUPAC InChI Key | VAJLRIOJDADNAT-XORBMCRRSA-N |
IUPAC InChI | InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC1=C(C)C2=[N]/[C]/1=C\c1[nH]c(c(c1C)C(=O)O)/C(=[C]/1\[N]=C(/C=c/3\[nH]/c(=C\2)/c(C=C)c3C)[CH](=[CH]1CCC(=O)O)C)/CC(=O)O |
Number of atoms | 80 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613227 |
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 | 0:04:04 (hh:mm:ss) |
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