| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC12CC3CC(C1)CC(C3)C2)Sc4nnc(n4Cc5ccco5)CCC(=O)N |
| Molar mass | 457.21476 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.82272 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.571975 |
| InChI | InChI=1/C23H31N5O3S/c1-14(21(30)25-23-10-15-7-16(11-23)9-17(8-15)12-23)32-22-27-26-20(5-4-19(24)29)28(22)13-18-3-2-6-31-18/h2-3,6,14-17H,4-5,7-13H2,1H3,(H2,24,29)(H,25,30)/t14-,15-,16+,17-,23-/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1782.818418 |
| Input SMILES | NC(=O)CCc1nnc(n1Cc1ccco1)S[C@H](C(=O)NC12CC3CC(C2)CC(C1)C3)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H31N5O3S/c1-14(21(30)25-23-10-15-7-16(11-23)9-17(8-15)12-23)32-22-27-26-20(5-4-19(24)29)28(22)13-18-3-2-6-31-18/h2-3,6,14-17H,4-5,7-13H2,1H3,(H2,24,29)(H,25,30)/t14-,15-,16+,17-,23-/m0/s1 |
| Total Energy | -1782.790165 |
| Entropy | 3.210532D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1782.789221 |
| Standard InChI Key | InChIKey=IXVIJUPATNTHKY-MYGCXJKPSA-N |
| Final Isomeric SMILES | C[C@H](S[C]1[N][N][C](CCC(N)=O)N1Cc2occc2)C(=O)NC34CC5CC(CC(C5)C3)C4 |
| SMILES | C[C@@H]([C]([NH][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)=O)S[C]1[N][N][C](N1CC1=[CH][CH]=CO1)CCC(=O)N |
| Gibbs energy | -1782.884943 |
| Thermal correction to Energy | 0.600229 |
| Thermal correction to Enthalpy | 0.601173 |
| Thermal correction to Gibbs energy | 0.50545 |
