| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC(=O)NC1CCCC1)Sc2nnc(n2c3ccccc3OC)N4CCCCC4 |
| Molar mass | 472.22566 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.75794 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.587893 |
| InChI | InChI=1/C23H32N6O3S/c1-16(20(30)25-21(31)24-17-10-4-5-11-17)33-23-27-26-22(28-14-8-3-9-15-28)29(23)18-12-6-7-13-19(18)32-2/h6-7,12-13,16-17H,3-5,8-11,14-15H2,1-2H3,(H2,24,25,30,31)/t16-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1837.82404 |
| Input SMILES | COc1ccccc1n1c(nnc1N1CCCCC1)S[C@H](C(=O)NC(=O)NC1CCCC1)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H32N6O3S/c1-16(20(30)25-21(31)24-17-10-4-5-11-17)33-23-27-26-22(28-14-8-3-9-15-28)29(23)18-12-6-7-13-19(18)32-2/h6-7,12-13,16-17H,3-5,8-11,14-15H2,1-2H3,(H2,24,25,30,31)/t16-/m0/s1 |
| Total Energy | -1837.793314 |
| Entropy | 3.367097D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1837.79237 |
| Standard InChI Key | InChIKey=UDTLTEASAYIHNO-INIZCTEOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N2[C]([N][N][C]2N3CCCCC3)S[C@@H](C)C(=O)NC(=O)NC4CCCC4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[N@]1[C]([N][N][C]1N1CCCCC1)S[C@H](C(=O)NC(=O)NC1CCCC1)C |
| Gibbs energy | -1837.89276 |
| Thermal correction to Energy | 0.618619 |
| Thermal correction to Enthalpy | 0.619563 |
| Thermal correction to Gibbs energy | 0.519172 |
