| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]([C@@H](c1cccs1)N2CC[NH+](CC2)Cc3ccccc3)NC(=O)C(=O)Nc4cc(ccc4OC)Cl |
| Molar mass | 527.18837 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.81126 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.607837 |
| InChI | InChI=1/C27H32ClN4O3S/c1-19(29-26(33)27(34)30-22-17-21(28)10-11-23(22)35-2)25(24-9-6-16-36-24)32-14-12-31(13-15-32)18-20-7-4-3-5-8-20/h3-11,16-17,19,25,31H,12-15,18H2,1-2H3,(H,29,33)(H,30,34)/t19-,25+/m1/s1/f/h29-30H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2339.655079 |
| Input SMILES | COc1ccc(cc1NC(=O)C(=O)N[C@@H]([C@@H](c1cccs1)N1CC[NH+](CC1)Cc1ccccc1)C)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32ClN4O3S/c1-19(29-26(33)27(34)30-22-17-21(28)10-11-23(22)35-2)25(24-9-6-16-36-24)32-14-12-31(13-15-32)18-20-7-4-3-5-8-20/h3-11,16-17,19,25,31H,12-15,18H2,1-2H3,(H,29,33)(H,30,34)/t19-,25+/m1/s1 |
| Total Energy | -2339.62315 |
| Entropy | 3.456381D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2339.622206 |
| Standard InChI Key | InChIKey=NUUCJGPRJDSZEC-CLOONOSVSA-N |
| Final Isomeric SMILES | COc1ccc(Cl)cc1NC(=O)C(=O)N[C@H](C)[C@H](N2CC[NH](CC2)Cc3ccccc3)c4sccc4 |
| SMILES | COc1ccc(cc1NC(=O)C(=O)N[C@@H]([C@@H](c1cccs1)N1CC[NH](CC1)Cc1ccccc1)C)Cl |
| Gibbs energy | -2339.725258 |
| Thermal correction to Energy | 0.639766 |
| Thermal correction to Enthalpy | 0.64071 |
| Thermal correction to Gibbs energy | 0.537658 |
