Molecule Type | heteromolecule |
Residue Name (RNME) | KTX4 |
Formula | C28H31N2O3 |
IUPAC InChI Key | OWGSQGJPMAHSEO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C28H32N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-13,15-16,29-30H,6-8,14H2,1-5H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCNC1=C(C)CC2=C(c3c(OC2=C1)cc(NCC)c(c3)C)c1ccccc1C(=O)OCC |
Number of atoms | 64 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 615226 |
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 | 0:04:05 (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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