Molecule Type | heteromolecule |
Residue Name (RNME) | QCIP |
Formula | C30H29N3O |
IUPAC InChI Key | OLFNXLXEGXRUOI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3 |
IUPAC Name | 2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol |
Common Name | |
Canonical SMILES (Daylight) | Oc1c(cc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)n1nc2c(n1)cccc2 |
Number of atoms | 63 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1671254 |
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 | 0:04:27 (hh:mm:ss) |
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