Molecule Type | heteromolecule |
Residue Name (RNME) | IW5D |
Formula | C34H26Br4N4O8 |
IUPAC InChI Key | ZDBNBLMYAGHTJD-GHBCOKBKSA-N |
IUPAC InChI | InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)/b7-5+,41-25-,42-26- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1c(Br)cc2cc1Oc1ccc(/C=C/NC(=O)/C(=N\O)/Cc3cc(c(c(Oc4c(cc(C/C(=N/O)/C(=O)NCC2)cc4)Br)c3)O)Br)cc1Br |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304008 |
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 | 0:04:09 (hh:mm:ss) |
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