Molecule Type | heteromolecule |
Residue Name (RNME) | CP3 |
Formula | C36H34N4O8 |
IUPAC InChI Key | WVVBSKRXVLOOFW-UJJXFSCMSA-N |
IUPAC InChI | InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38-39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CCc1c2[nH]c(c1C)/C=[C]/1[N]=C(C(=C1C)CCC(=[O-])O)/C=c/1[nH]/c(=CC3=[N]/[C](=C2)/C(=C3C)CCC(=O)[O-])/c(CCC(=O)[O-])c1C)O |
Number of atoms | 82 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 11093 |
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 | 0:29:24 (hh:mm:ss) |
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