| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)[C@@H](c2ccccc2OC)c3c4c(sc3NC(=O)c5ccco5)CCCC4 |
| Molar mass | 465.22119 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93644 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.607071 |
| InChI | InChI=1/C27H33N2O3S/c1-18-13-15-29(16-14-18)25(19-8-3-5-10-21(19)31-2)24-20-9-4-6-12-23(20)33-27(24)28-26(30)22-11-7-17-32-22/h3,5,7-8,10-11,17-18,25,29H,4,6,9,12-16H2,1-2H3,(H,28,30)/t25-/m0/s1/f/h28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1771.860643 |
| Input SMILES | COc1ccccc1[C@@H](c1c(sc2c1CCCC2)NC(=O)c1ccco1)[NH+]1CCC(CC1)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C27H33N2O3S/c1-18-13-15-29(16-14-18)25(19-8-3-5-10-21(19)31-2)24-20-9-4-6-12-23(20)33-27(24)28-26(30)22-11-7-17-32-22/h3,5,7-8,10-11,17-18,25,29H,4,6,9,12-16H2,1-2H3,(H,28,30)/t25-/m0/s1 |
| Total Energy | -1771.832343 |
| Entropy | 2.995707D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1771.831398 |
| Standard InChI Key | InChIKey=ASCGZOASFQISTD-VWLOTQADSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]([NH]2CC[C@@H](C)CC2)c3c(NC(=O)c4occc4)sc5CCCCc35 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H]([C]1=[C](SC2=[C]1CCCC2)NC(=O)C1=[CH][CH]=CO1)[NH]1CC[C@H](CC1)C |
| Gibbs energy | -1771.920715 |
| Thermal correction to Energy | 0.635371 |
| Thermal correction to Enthalpy | 0.636315 |
| Thermal correction to Gibbs energy | 0.546998 |
