Molecule Type | heteromolecule |
Residue Name (RNME) | F0RF |
Formula | C32H40N4O |
IUPAC InChI Key | IZXNXPFDRDDJCC-SOQDJZOUSA-N |
IUPAC InChI | InChI=1S/C32H42N4O/c1-18-11-20-14-28-26(31(15-18)23(20)5-3-9-34-31)13-21(17-33-28)27-8-7-25-29(36-27)30(37)22-12-19(2)16-32(25)24(22)6-4-10-35-32/h7-8,13,17-25,34-35H,3-6,9-12,14-16H2,1-2H3/t18-,19-,20+,21?,22-,23-,24-,25?,31-,32-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1C[C@H]2C(=O)C3=[N]=C(C=C[C@H]3[C@@]3(C1)[C@@H]2CCCN3)[C@H]1C=[N]=C2C(=C1)[C@@]13NCCC[C@@H]3[C@H](C2)C[C@H](C1)C |
Number of atoms | 77 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 536969 |
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 | 0:02:04 (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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