Molecule Type | heteromolecule |
Residue Name (RNME) | P23Z |
Formula | C9H11ClO |
IUPAC InChI Key | TXAWBKBMGZKBNN-VIFPVBQESA-N |
IUPAC InChI | InChI=1S/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3/t9-/m0/s1 |
IUPAC Name | (1S)-1-(4-chlorophenyl)propan-1-ol |
Common Name | (1S)-1-(4-Chlorophenyl)-1-propanol |
Canonical SMILES (Daylight) | CC[C@@H](c1ccc(cc1)Cl)O |
Number of atoms | 22 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 58162 |
ChemSpider ID | 9249009 |
ChEMBL ID | 2251579 |
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 | 2 days, 9:48:26 (hh:mm:ss) |
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