| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1c(c(cs1)c2ccc3c(c2)OCCO3)C(=O)OC)n4c(nnc4SC)N |
| Molar mass | 475.09841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63793 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.438888 |
| InChI | InChI=1/C20H21N5O5S2/c1-10(25-19(21)23-24-20(25)31-3)16(26)22-17-15(18(27)28-2)12(9-32-17)11-4-5-13-14(8-11)30-7-6-29-13/h4-5,8-10H,6-7H2,1-3H3,(H2,21,23)(H,22,26)/t10-/m0/s1/f/h22H,21H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2210.722241 |
| Input SMILES | COC(=O)c1c(scc1c1ccc2c(c1)OCCO2)NC(=O)[C@@H](n1c(N)nnc1SC)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C20H21N5O5S2/c1-10(25-19(21)23-24-20(25)31-3)16(26)22-17-15(18(27)28-2)12(9-32-17)11-4-5-13-14(8-11)30-7-6-29-13/h4-5,8-10H,6-7H2,1-3H3,(H2,21,23)(H,22,26)/t10-/m0/s1 |
| Total Energy | -2210.693543 |
| Entropy | 3.158712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2210.692598 |
| Standard InChI Key | InChIKey=MKFHRMFAIAEESY-JTQLQIEISA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](NC(=O)[C@H](C)n2c(N)nnc2SC)SC=C1[C]3[CH][CH][C]4OCCO[C]4[CH]3 |
| SMILES | CSC1=[N][N]=C(N1[C@H](C(=O)N[C]1SC=[C]([C]1C(=O)OC)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C)N |
| Gibbs energy | -2210.786775 |
| Thermal correction to Energy | 0.467586 |
| Thermal correction to Enthalpy | 0.46853 |
| Thermal correction to Gibbs energy | 0.374353 |
