Molecule Type | heteromolecule |
Residue Name (RNME) | 6H5R |
Formula | C27H29FN4O2 |
IUPAC InChI Key | JEFZSNZOPWTRSN-GSLLHJMHSA-N |
IUPAC InChI | InChI=1S/C27H30FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-8,10,12,15,17-18,25-26H,1,9,11,13-14,16H2,2H3,(H2,30,31,33)/t17-,18+,25+,26+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](C1=CC=[N]=C2C1=CC(=CC2)OC)NC(=O)Nc1ccc(cc1)F |
Number of atoms | 63 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363431 |
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 | 0:10:08 (hh:mm:ss) |
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