| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@H](C(=O)NC3CCCCCC3)NS(=O)(=O)c4ccc5c(c4)CCC(=O)N5 |
| Molar mass | 509.22225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.07437 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.621991 |
| InChI | InChI=1/C27H35N4O4S/c32-26-14-11-18-15-21(12-13-23(18)30-26)36(34,35)31-25(27(33)29-20-7-3-1-2-4-8-20)16-19-17-28-24-10-6-5-9-22(19)24/h5-6,9-10,12-13,15,20,24-25,28H,1-4,7-8,11,14,16-17H2,(H,29,33)(H,30,32)(H2,31,34,35)/t24-,25-/m1/s1/f/h29-31,34H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1955.572295 |
| Input SMILES | O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)NC1CCCCCC1)CC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H35N4O4S/c32-26-14-11-18-15-21(12-13-23(18)30-26)36(34,35)31-25(27(33)29-20-7-3-1-2-4-8-20)16-19-17-28-24-10-6-5-9-22(19)24/h5-6,9-10,12-13,15,20,24-25,28H,1-4,7-8,11,14,16-17H2,(H,29,33)(H,30,32)(H2,31,34,35)/t24-,25-/m1/s1 |
| Total Energy | -1955.541491 |
| Entropy | 3.391816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.540547 |
| Standard InChI Key | InChIKey=NCMJAYPVEPLVJA-JWQCQUIFSA-N |
| Final Isomeric SMILES | O[S](=O)(N[C@H](CC1=C2C=CC=C[C@H]2NC1)C(=O)NC3CCCCCC3)c4ccc5NC(=O)CCc5c4 |
| SMILES | O=C1CCc2c(N1)ccc(c2)[S@@](=O)(N[C@@H](C(=O)NC1CCCCCC1)CC1=C2C=CC=C[C@H]2NC1)O |
| Gibbs energy | -1955.641674 |
| Thermal correction to Energy | 0.652795 |
| Thermal correction to Enthalpy | 0.653739 |
| Thermal correction to Gibbs energy | 0.552612 |
