Molecule Type | heteromolecule |
Residue Name (RNME) | NI7J |
Formula | C30H28ClNO5 |
IUPAC InChI Key | SZYOKGASVUAMJY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C30H30ClNO5/c1-19(2)37-28-13-7-22(16-26(28)31)17-32-18-24(11-5-20-3-9-23(10-4-20)30(35)36)25-15-21(6-12-27(25)32)8-14-29(33)34/h3-4,6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17H2,1-2H3,(H,33,34)(H,35,36) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CCc1ccc2c(c1)c(CCc1ccc(cc1)C(=O)O)cn2Cc1ccc(c(c1)Cl)OC(C)C |
Number of atoms | 65 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 365470 |
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 | 0:09:31 (hh:mm:ss) |
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