Molecule Type | heteromolecule |
Residue Name (RNME) | GW7K |
Formula | C18H28ClN3O |
IUPAC InChI Key | NBULRWLWTAOHBG-WFTPILKQSA-N |
IUPAC InChI | InChI=1S/C18H28ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-7,11-13,17,23H,2-5,8-10,20-21H2,1H3/b12-11-/t17-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc2[C@@H](CC[NH2]c2c1)[NH2]C(=C)CCCN(/C=C/O)CC |
Number of atoms | 51 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 700138 |
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 | 12:59:05 (hh:mm:ss) |
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