Molecule Type | heteromolecule |
Residue Name (RNME) | V165 |
Formula | C24H29NO4 |
IUPAC InChI Key | KMUBBNQZNBTUSH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H29NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10H,11-19H2,(H,26,27) |
IUPAC Name | 2-[2-[2-[4-[di(phenyl)methylidene]piperidin-1-yl]ethoxy]ethoxy]acetic acid |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568796 |
ChEMBL ID | 2105247 |
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, 13:05:48 (hh:mm:ss) |
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