Molecule Type | heteromolecule |
Residue Name (RNME) | IT49 |
Formula | C31H32N4O4 |
IUPAC InChI Key | BUZRLAAUTQPDEV-GSHLSZFLSA-N |
IUPAC InChI | InChI=1S/C31H33N4O4/c1-4-18-17-35-14-12-19(18)15-26(35)27(23-11-13-32-25-10-9-22(39-3)16-24(23)25)34-29-28(30(36)31(29)37)33-20-5-7-21(38-2)8-6-20/h4-11,13,16,18-19,24,26-27,33-34H,1,12,14-15,17H2,2-3H3/t18-,19-,24?,26-,27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C[C@@H]2C(=CC=[N]=C2C=C1)[C@H](NC1=C(C(=O)C1=O)Nc1ccc(cc1)OC)[C@H]1N2CC[C@@H](C1)[C@@H](C=C)C2 |
Number of atoms | 71 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329711 |
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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