Molecule Type | heteromolecule |
Residue Name (RNME) | KHL2 |
Formula | C18H23ClN2O |
IUPAC InChI Key | UXTPSDGTBHTEPU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H23ClN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,20-22H,8-11,13-14H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)C[NH]1CC[NH](CC1)Cc1ccccc1)O |
Number of atoms | 45 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 1713895 |
ChEMBL ID | 592090 |
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 | 2:26:23 (hh:mm:ss) |
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