Molecule Type | heteromolecule |
Residue Name (RNME) | XMJH |
Formula | C31H42N4O5 |
IUPAC InChI Key | BLGCHDVUGCRKIR-NYRYZVAPSA-N |
IUPAC InChI | InChI=1S/C31H43N4O5/c1-30(2,3)17-24-16-28(35-40-24)31(4,5)33-20-27(36)26-14-21-9-8-10-23(13-21)38-11-6-7-12-39-25-15-22(18-32-19-25)29(37)34-26/h8-10,13,15-16,18-19,22,26-27,33,36H,6-7,11-12,14,17,20H2,1-5H3,(H,34,37)/t22?,26-,27+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@H]1NC(=O)[C@H]2C=[N]=CC(=C2)OCCCCOc2cc(C1)ccc2)CNC(c1noc(c1)CC(C)(C)C)(C)C |
Number of atoms | 82 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338031 |
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 | 0:10:49 (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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