| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc3nc(cc(n3)N)N)C[C@H](CC2)C |
| Molar mass | 435.13988 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83222 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.4693 |
| InChI | InChI=1/C19H25N5O3S2/c1-4-27-18(26)15-11-6-5-9(2)7-12(11)29-17(15)24-16(25)10(3)28-19-22-13(20)8-14(21)23-19/h8-10H,4-7H2,1-3H3,(H,24,25)(H4,20,21,22,23)/t9-,10+/m0/s1/f/h24H,20-21H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2025.521376 |
| Input SMILES | CCOC(=O)c1c(NC(=O)[C@H](Sc2nc(N)cc(n2)N)C)sc2c1CC[C@@H](C2)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C19H25N5O3S2/c1-4-27-18(26)15-11-6-5-9(2)7-12(11)29-17(15)24-16(25)10(3)28-19-22-13(20)8-14(21)23-19/h8-10H,4-7H2,1-3H3,(H,24,25)(H4,20,21,22,23)/t9-,10+/m0/s1 |
| Total Energy | -2025.493304 |
| Entropy | 3.062083D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2025.492359 |
| Standard InChI Key | InChIKey=VKHZAKUMEWQSIJ-VHSXEESVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)[C@@H](C)S[C]2[N][C](N)[CH][C](N)[N]2)SC3=C1CC[C@H](C)C3 |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CC[C@@H](C2)C)NC(=O)[C@H](S[C]1[N][C]([CH][C]([N]1)N)N)C |
| Gibbs energy | -2025.583655 |
| Thermal correction to Energy | 0.497372 |
| Thermal correction to Enthalpy | 0.498316 |
| Thermal correction to Gibbs energy | 0.40702 |
