| temp | 298.15 |
| method | RHF |
| smiles | C[C@H](c1ccccc1)N2C(=O)/C(=C\c3c(nc4ccccn4c3=O)N5CCC(CC5)C(=O)N)/SC2=S |
| mol_mass | 521.15553 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 7.75736 |
| basis_count | 602 |
| energy_zpve | 0.541141 |
| final_inchi | InChI=1/C26H28N5O3S2/c1-16(17-7-3-2-4-8-17)31-25(34)20(36-26(31)35)15-19-23(29-13-10-18(11-14-29)22(27)32)28-21-9-5-6-12-30(21)24(19)33/h2-9,12,15-16,18,30,35H,10-11,13-14H2,1H3,(H2,27,32)(H,28,33)/b20-15+/t16-/m1/s1/f/h28H,27H2 |
| num_occ_orb | 137 |
| energy_at_0k | -2291.506283 |
| input_smiles | NC(=O)C1CCN(CC1)c1nc2ccccn2c(=O)c1/C=C\1/SC(=S)N(C1=O)[C@@H](c1ccccc1)C |
| num_orbitals | 602 |
| num_virt_orb | 465 |
| final_std_inchi | InChI=1S/C26H28N5O3S2/c1-16(17-7-3-2-4-8-17)31-25(34)20(36-26(31)35)15-19-23(29-13-10-18(11-14-29)22(27)32)28-21-9-5-6-12-30(21)24(19)33/h2-9,12,15-16,18,30,35H,10-11,13-14H2,1H3,(H2,27,32)(H,28,33)/b20-15+/t16-/m1/s1 |
| energy_thermochem | -2291.475337 |
| entropy_thermochem | 3.328727D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2291.474393 |
| final_std_inchi_key | InChIKey=HWQNVSHIBVHTRD-MURKYSCBSA-N |
| final_isomeric_smiles | C[C@H]([C]1[CH][CH][CH][CH][CH]1)N2[C](S)S/C(=C/[C]3[C](N[C]4[CH][CH]C=C[NH]4C3=O)N5CC[C@H](CC5)C(N)=O)C2=O |
| final_canonical_smiles | NC(=O)[C@@H]1CC[N@@](CC1)[C]1[C]([C](=O)[NH]2[C]([CH][CH][CH]=C2)N1)/C=C\1/S[C]([N](C1=O)[C@@H]([C]1[CH][CH][CH][CH][CH]1)C)S |
| gibbs_energy_thermochem | -2291.573639 |
| thermal_correction_to_energy | 0.572086 |
| thermal_correction_to_enthalpy | 0.57303 |
| thermal_correction_to_gibbs_energy | 0.473784 |
