Molecule Type | heteromolecule |
Residue Name (RNME) | VG4S |
Formula | C29H45N2O3S |
IUPAC InChI Key | PKNYXWMTHFMHKD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33) |
IUPAC Name | 2-[4-[2-(4-cyclohexylbutyl-(cyclohexylcarbamoyl)amino)ethyl]phenyl]sulfanyl-2-methylpropanoic acid |
Common Name | GW7647 |
Canonical SMILES (Daylight) | O=C(N(CCc1ccc(cc1)SC(C(=O)O)(C)C)CCCCC1CCCCC1)NC1CCCCC1 |
Number of atoms | 80 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 336049 |
ChemSpider ID | 2637470 |
ChEMBL ID | 21241 |
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 | 0:08:15 (hh:mm:ss) |
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