| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)Cn2c(=O)c3c(c(c(n3cn2)C)C(=O)NCc4ccc(cc4)F)C |
| Molar mass | 491.19688 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99875 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.531002 |
| InChI | InChI=1/C26H28FN5O4/c1-4-36-21-8-6-5-7-20(21)30-22(33)14-32-26(35)24-16(2)23(17(3)31(24)15-29-32)25(34)28-13-18-9-11-19(27)12-10-18/h5-12,15,17,23H,4,13-14H2,1-3H3,(H,28,34)(H,30,33)/t17-,23+/m0/s1/f/h28,30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1670.341008 |
| Input SMILES | CCOc1ccccc1NC(=O)Cn1ncn2c(c1=O)c(C)c(c2C)C(=O)NCc1ccc(cc1)F |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H28FN5O4/c1-4-36-21-8-6-5-7-20(21)30-22(33)14-32-26(35)24-16(2)23(17(3)31(24)15-29-32)25(34)28-13-18-9-11-19(27)12-10-18/h5-12,15,17,23H,4,13-14H2,1-3H3,(H,28,34)(H,30,33)/t17-,23+/m0/s1 |
| Total Energy | -1670.309474 |
| Entropy | 3.458930D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1670.308529 |
| Standard InChI Key | InChIKey=PLXLZOKITZKBQI-GAJHUEQPSA-N |
| Final Isomeric SMILES | CCOc1ccccc1NC(=O)CN2N=CN3[C@@H](C)[C@H](C(=O)NCc4ccc(F)cc4)C(=C3C2=O)C |
| SMILES | CCOc1ccccc1NC(=O)Cn1ncn2c(=C(C)[C@H]([C@@H]2C)C(=O)NCc2ccc(cc2)F)c1=O |
| Gibbs energy | -1670.411657 |
| Thermal correction to Energy | 0.562537 |
| Thermal correction to Enthalpy | 0.563481 |
| Thermal correction to Gibbs energy | 0.460354 |
