| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC(=O)NC1CCCCC1)Sc2nnc(n2C[C@@H]3CCCO3)c4ccc(cc4)F |
| Molar mass | 475.20534 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.93727 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.562346 |
| InChI | InChI=1/C23H30FN5O3S/c1-15(21(30)26-22(31)25-18-6-3-2-4-7-18)33-23-28-27-20(16-9-11-17(24)12-10-16)29(23)14-19-8-5-13-32-19/h9-12,15,18-19H,2-8,13-14H2,1H3,(H2,25,26,30,31)/t15-,19-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1881.692112 |
| Input SMILES | O=C(NC(=O)[C@@H](Sc1nnc(n1C[C@@H]1CCCO1)c1ccc(cc1)F)C)NC1CCCCC1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C23H30FN5O3S/c1-15(21(30)26-22(31)25-18-6-3-2-4-7-18)33-23-28-27-20(16-9-11-17(24)12-10-16)29(23)14-19-8-5-13-32-19/h9-12,15,18-19H,2-8,13-14H2,1H3,(H2,25,26,30,31)/t15-,19-/m0/s1 |
| Total Energy | -1881.662294 |
| Entropy | 3.303840D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.66135 |
| Standard InChI Key | InChIKey=NTRXWTZCYODZOY-KXBFYZLASA-N |
| Final Isomeric SMILES | C[C@H](S[C]1[N]N=C([C]2[CH][CH][C](F)[CH][CH]2)N1C[C@@H]3CCCO3)C(=O)NC(=O)NC4CCCCC4 |
| SMILES | O=C(NC(=O)[C@@H](S[C]1[N][N]=C(N1C[C@@H]1CCCO1)[C]1[CH][CH][C]([CH][CH]1)F)C)NC1CCCCC1 |
| Gibbs energy | -1881.759854 |
| Thermal correction to Energy | 0.592164 |
| Thermal correction to Enthalpy | 0.593108 |
| Thermal correction to Gibbs energy | 0.494604 |
