| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1N([C@H](c2ccc(cc2)F)C(=O)NCCC(C)C)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 511.20534 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16065 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.57498 |
| InChI | InChI=1/C26H36FN5O3S/c1-4-16-7-5-6-8-19(16)32(26(35)23-20(28)21(24(29)33)31-36-23)22(17-9-11-18(27)12-10-17)25(34)30-14-13-15(2)3/h5-12,15,20-23,26,31,35H,4,13-14,28H2,1-3H3,(H2,29,33)(H,30,34)/t20-,21+,22-,23-,26+/m1/s1/f/h30H,29H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1995.291358 |
| Input SMILES | CCc1ccccc1N(C(=O)c1snc(c1N)C(=O)N)[C@H](c1ccc(cc1)F)C(=O)NCCC(C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H36FN5O3S/c1-4-16-7-5-6-8-19(16)32(26(35)23-20(28)21(24(29)33)31-36-23)22(17-9-11-18(27)12-10-17)25(34)30-14-13-15(2)3/h5-12,15,20-23,26,31,35H,4,13-14,28H2,1-3H3,(H2,29,33)(H,30,34)/t20-,21+,22-,23-,26+/m1/s1 |
| Total Energy | -1995.257674 |
| Entropy | 3.515378D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1995.25673 |
| Standard InChI Key | InChIKey=ZOCHGJCFXWCQPP-BKYNKYDCSA-N |
| Final Isomeric SMILES | CCc1ccccc1N([C@@H](O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)[C@@H](C(=O)NCCC(C)C)c3ccc(F)cc3 |
| SMILES | CCc1ccccc1N([C@H](c1ccc(cc1)F)C(=O)NCCC(C)C)[C@H]([C@@H]1SN[C@@H]([C@H]1N)C(=O)N)O |
| Gibbs energy | -1995.361541 |
| Thermal correction to Energy | 0.608664 |
| Thermal correction to Enthalpy | 0.609608 |
| Thermal correction to Gibbs energy | 0.504798 |
