Molecule Type | heteromolecule |
Residue Name (RNME) | 4ZBU |
Formula | C22H26N2O4 |
IUPAC InChI Key | BQCAUSUTUUQDBR-KPYYAMLLSA-N |
IUPAC InChI | InChI=1S/C22H27N2O4/c1-13-17(11-21-23-28-21)18-10-14(27-9-3-6-22(25)26)7-8-20(18)24(13)12-19-15-4-2-5-16(15)19/h2,4,7-8,10,15-16,19,21H,3,5-6,9,11-12,23H2,1H3,(H,25,26)/t15-,16+,19+,21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH2]1O[C@@H]1Cc1c(n(C[C@H]2[C@H]3[C@@H]2CC=C3)c2c1cc(cc2)OCCCC(=O)O)C |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313626 |
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 | 1:04:30 (hh:mm:ss) |
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