| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc(c(s1)NC(=O)c2ccccc2)[C@@H](c3ccc(cc3)F)N4CCN(CC4)c5cccc[nH+]5 |
| Molar mass | 501.21244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.97615 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.585341 |
| InChI | InChI=1/C29H31FN4OS/c1-2-24-20-25(29(36-24)32-28(35)22-8-4-3-5-9-22)27(21-11-13-23(30)14-12-21)34-18-16-33(17-19-34)26-10-6-7-15-31-26/h3-15,20,26-27,31H,2,16-19H2,1H3,(H,32,35)/t26-,27+/m0/s1/f/h32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1904.484325 |
| Input SMILES | CCc1sc(c(c1)[C@@H](c1ccc(cc1)F)N1CCN(CC1)c1cccc[nH+]1)NC(=O)c1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H31FN4OS/c1-2-24-20-25(29(36-24)32-28(35)22-8-4-3-5-9-22)27(21-11-13-23(30)14-12-21)34-18-16-33(17-19-34)26-10-6-7-15-31-26/h3-15,20,26-27,31H,2,16-19H2,1H3,(H,32,35)/t26-,27+/m0/s1 |
| Total Energy | -1904.454102 |
| Entropy | 3.322589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1904.453158 |
| Standard InChI Key | InChIKey=SLZFLXJZADGXNW-RRPNLBNLSA-N |
| Final Isomeric SMILES | CCc1sc(NC(=O)c2ccccc2)c(c1)[C@H](N3CCN(CC3)[C@@H]4NC=CC=C4)c5ccc(F)cc5 |
| SMILES | CCc1sc(c(c1)[C@@H](c1ccc(cc1)F)N1CCN(CC1)[C@@H]1NC=CC=C1)NC(=O)c1ccccc1 |
| Gibbs energy | -1904.552221 |
| Thermal correction to Energy | 0.615564 |
| Thermal correction to Enthalpy | 0.616508 |
| Thermal correction to Gibbs energy | 0.517445 |
