| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)[C@H]1CCc2c(sc(c2C(=O)OC)NC(=O)c3cc(nc4c3cccc4)c5ccco5)C1 |
| Molar mass | 502.19263 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47547 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.580276 |
| InChI | InChI=1/C29H32N2O4S/c1-5-29(2,3)17-12-13-19-24(15-17)36-27(25(19)28(33)34-4)31-26(32)20-16-22(23-11-8-14-35-23)30-21-10-7-6-9-18(20)21/h6-11,14,16-17,25,27H,5,12-13,15H2,1-4H3,(H,31,32)/t17-,25-,27+/m0/s1/f/h31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1920.960444 |
| Input SMILES | COC(=O)c1c(NC(=O)c2cc(nc3c2cccc3)c2ccco2)sc2c1CC[C@@H](C2)C(CC)(C)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H32N2O4S/c1-5-29(2,3)17-12-13-19-24(15-17)36-27(25(19)28(33)34-4)31-26(32)20-16-22(23-11-8-14-35-23)30-21-10-7-6-9-18(20)21/h6-11,14,16-17,25,27H,5,12-13,15H2,1-4H3,(H,31,32)/t17-,25-,27+/m0/s1 |
| Total Energy | -1920.929411 |
| Entropy | 3.247929D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.928466 |
| Standard InChI Key | InChIKey=SRWBEHMJHSHKOU-VRKGNZAUSA-N |
| Final Isomeric SMILES | CCC(C)(C)[C@H]1CCC2=C(C1)S[C@@H](NC(=O)c3cc(nc4ccccc34)c5occc5)[C@H]2C(=O)OC |
| SMILES | COC(=O)[C@@H]1[C@@H](SC2=C1CC[C@@H](C2)C(CC)(C)C)NC(=O)c1cc(nc2c1cccc2)c1ccco1 |
| Gibbs energy | -1921.025303 |
| Thermal correction to Energy | 0.611309 |
| Thermal correction to Enthalpy | 0.612253 |
| Thermal correction to Gibbs energy | 0.515416 |
