Molecule Type | heteromolecule |
Residue Name (RNME) | FBNX |
Formula | C46H46N6O5 |
IUPAC InChI Key | CHVAFWIQXHLCLV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C46H47N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28,33H,9,16,23-27,29-30H2,1-3H3,(H,54,55) |
IUPAC Name | |
Common Name | 7-(3-{[4-(4-Acetyl-1-piperazinyl)phenoxy]methyl-1,5-dimethyl-1H-pyrazol-4-yl)-3-[3-(1-naphthyloxy)propyl]-1-(3-pyridinylmethyl)-1H-indole-2-carboxylicacid |
Canonical SMILES (Daylight) | OC(=O)c1c(CCCOc2cccc3c2cccc3)c2cccc(c2n1C[C@H]1C=[N]=CC=C1)c1c(C)n(nc1COc1ccc(N2CCN(CC2)C(=O)C)cc1)C |
Number of atoms | 103 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306457 |
ChemSpider ID | 58966434 |
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 | 0:08:04 (hh:mm:ss) |
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