| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc4c3C(SCCC(=O)N1CCNCC1)N(Cc2ccc(F)cc2)C(=O)c3c(O)c5ncccc45 |
| Molar mass | 510.17371 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.09262 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544461 |
| InChI | InChI=1/C26H27FN4O4S/c1-35-24-18-3-2-9-29-22(18)23(33)20-21(24)26(36-14-8-19(32)30-12-10-28-11-13-30)31(25(20)34)15-16-4-6-17(27)7-5-16/h2-7,9,26,28,33H,8,10-15H2,1H3/t26-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2013.966023 |
| Input SMILES | COc1c2C(SCCC(=O)N3CCNCC3)N(C(=O)c2c(c2c1cccn2)O)Cc1ccc(cc1)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H27FN4O4S/c1-35-24-18-3-2-9-29-22(18)23(33)20-21(24)26(36-14-8-19(32)30-12-10-28-11-13-30)31(25(20)34)15-16-4-6-17(27)7-5-16/h2-7,9,26,28,33H,8,10-15H2,1H3/t26-/m1/s1 |
| Total Energy | -2013.935473 |
| Entropy | 3.332685D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2013.934529 |
| Standard InChI Key | InChIKey=QKFIQHKUTOTSKK-AREMUKBSSA-N |
| Final Isomeric SMILES | CO[C]1[C]2[CH][CH][CH][N][C]2[C](O)[C]3[C]1[C@@H](SCCC(=O)N4CCNCC4)N(C[C]5[CH][CH][C](F)[CH][CH]5)C3=O |
| SMILES | CO[C]1[C]2[C]([C]([C]3[C]1[CH][CH][CH][N]3)O)C(=O)N([C@@H]2SCCC(=O)N1CCNCC1)C[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2014.033893 |
| Thermal correction to Energy | 0.575011 |
| Thermal correction to Enthalpy | 0.575955 |
| Thermal correction to Gibbs energy | 0.47659 |
