Molecule Type | heteromolecule |
Residue Name (RNME) | KJM7 |
Formula | C35H32N3O8S |
IUPAC InChI Key | BFRQYZVKHYYZBR-QKDODKLFSA-N |
IUPAC InChI | InChI=1S/C35H33N3O8S/c39-29(31-30-28(21-47-31)45-16-17-46-30)34(42)37-26(19-23-12-6-2-7-13-23)32(40)36-25(18-22-10-4-1-5-11-22)33(41)38-27(35(43)44)20-24-14-8-3-9-15-24/h1-15,21,25-27H,16-20H2,(H,36,40)(H,37,42)(H,38,41)(H,43,44)/t25-,26-,27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H](NC(=O)C(=O)c1scc2c1OCCO2)Cc1ccccc1)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)Cc1ccccc1 |
Number of atoms | 79 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 701108 |
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 | 0:06:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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