| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1([C@H]2CC[C@@]1([C@H](C2)NC(=O)Cc3c[nH]cn3)CS(=O)(=O)N4CCC5(CCc6c5cccc6)CC4)C |
| Molar mass | 510.26646 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91386 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.684886 |
| InChI | InChI=1/C28H39N4O3S/c1-26(2)21-8-10-28(26,24(15-21)31-25(33)16-22-17-29-19-30-22)18-36(34,35)32-13-11-27(12-14-32)9-7-20-5-3-4-6-23(20)27/h3-6,17,19,21,24H,7-16,18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35)/t21-,24-,28-/m0/s1/f/h29,31,34H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1921.59523 |
| Input SMILES | O=C(N[C@H]1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)N1CCC2(CC1)CCc1c2cccc1)(C)C)Cc1c[nH]cn1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H39N4O3S/c1-26(2)21-8-10-28(26,24(15-21)31-25(33)16-22-17-29-19-30-22)18-36(34,35)32-13-11-27(12-14-32)9-7-20-5-3-4-6-23(20)27/h3-6,17,19,21,24H,7-16,18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35)/t21-,24-,28-/m0/s1 |
| Total Energy | -1921.564713 |
| Entropy | 3.261647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1921.563769 |
| Standard InChI Key | InChIKey=OOEDZQIBHHILSO-VSPOGIRPSA-N |
| Final Isomeric SMILES | CC1(C)[C@H]2CC[C@]1(C[S](O)(=O)N3CCC4(CC3)CCc5ccccc45)[C@H](C2)NC(=O)Cc6c[nH]cn6 |
| SMILES | O=C(N[C@H]1C[C@H]2C([C@@]1(CC2)C[S@@](=O)(N1CC[C@]2(CC1)CCc1c2cccc1)O)(C)C)Cc1c[nH]cn1 |
| Gibbs energy | -1921.661015 |
| Thermal correction to Energy | 0.715403 |
| Thermal correction to Enthalpy | 0.716347 |
| Thermal correction to Gibbs energy | 0.619101 |
