Molecule Type | heteromolecule |
Residue Name (RNME) | I9LT |
Formula | C24H29FN3O2 |
IUPAC InChI Key | CRWQIDXYMNKSQC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H29FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12,27H,5,8,13-18H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)C(=O)CCC[NH]1CCC2(CC1)N(CN(C2=O)C)c1ccccc1 |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568869 |
ChEMBL ID | 267932 |
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 | 4 days, 13:25:46 (hh:mm:ss) |
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