| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)NC(=O)N[C@@H](CCC(C)C)c2c3c(sc2n4cccc4)C[NH+](CC3)C |
| Molar mass | 485.21419 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30514 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.611047 |
| InChI | InChI=1/C26H34ClN4OS/c1-17(2)7-10-22(29-26(32)28-19-9-8-18(3)21(27)15-19)24-20-11-14-30(4)16-23(20)33-25(24)31-12-5-6-13-31/h5-6,8-9,12-13,15,17,22,30H,7,10-11,14,16H2,1-4H3,(H2,28,29,32)/t22-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2153.213357 |
| Input SMILES | CC(CC[C@@H](c1c(sc2c1CC[NH+](C2)C)n1cccc1)NC(=O)Nc1ccc(c(c1)Cl)C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C26H34ClN4OS/c1-17(2)7-10-22(29-26(32)28-19-9-8-18(3)21(27)15-19)24-20-11-14-30(4)16-23(20)33-25(24)31-12-5-6-13-31/h5-6,8-9,12-13,15,17,22,30H,7,10-11,14,16H2,1-4H3,(H2,28,29,32)/t22-/m0/s1 |
| Total Energy | -2153.181702 |
| Entropy | 3.383767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2153.180757 |
| Standard InChI Key | InChIKey=QNWULPZPQASCGX-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1Cl)NC(=O)N[C@@H](CCC(C)C)c2c3CC[NH](C)Cc3sc2n4cccc4 |
| SMILES | CC(CC[C@@H]([C]1=C(SC2=[C]1CC[NH](C2)C)N1C=[CH][CH]=C1)NC(=O)N[C]1[CH][CH][C]([C]([CH]1)Cl)C)C |
| Gibbs energy | -2153.281644 |
| Thermal correction to Energy | 0.642703 |
| Thermal correction to Enthalpy | 0.643647 |
| Thermal correction to Gibbs energy | 0.542761 |
