Molecule Type | heteromolecule |
Residue Name (RNME) | AM7 |
Formula | C35H36FN4O5 |
IUPAC InChI Key | HRLLLDSZJWBJKR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C35H38FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23,26-27,40H,6,13-19H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C[C@H]2C(=[N]=CC=C2Oc2ccc(cc2F)[C@@H]2C=[N]=C(N(C2=O)C)Cc2ccccc2)C=C1OCCC[NH+]1CCOCC1 |
Number of atoms | 81 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 14050 |
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 | 3:57:52 (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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