| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)CSc2nc3c(c([nH]n3)C)c(=[NH2+])n2c4ccc(c(c4)C)Cl |
| Molar mass | 499.2622 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14542 |
| Number of basis functions | 583 |
| Zero Point Vibrational Energy | 0.687641 |
| InChI | InChI=1/C23H40ClN6O2S/c1-4-32-17-8-5-15(6-9-17)26-19(31)12-33-23-27-22-20(14(3)28-29-22)21(25)30(23)16-7-10-18(24)13(2)11-16/h13,15-18,22-23,27-29H,4-12,25H2,1-3H3,(H,26,31)/t13-,15-,16+,17-,18+,22-,23+/m1/s1/f/h26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2226.757932 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)CSc1nc2n[nH]c(c2c(=[NH2+])n1c1ccc(c(c1)C)Cl)C |
| Number of orbitals | 583 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C23H40ClN6O2S/c1-4-32-17-8-5-15(6-9-17)26-19(31)12-33-23-27-22-20(14(3)28-29-22)21(25)30(23)16-7-10-18(24)13(2)11-16/h13,15-18,22-23,27-29H,4-12,25H2,1-3H3,(H,26,31)/t13-,15-,16+,17-,18+,22-,23+/m1/s1 |
| Total Energy | -2226.725168 |
| Entropy | 3.466309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2226.724223 |
| Standard InChI Key | InChIKey=RPHYVFJJLFGKDB-AIHVNIROSA-N |
| Final Isomeric SMILES | CCO[C@@H]1CC[C@H](CC1)NC(=O)CS[C@H]2N[C@@H]3NN[C](C)[C]3[C](N)N2[C@H]4CC[C@H](Cl)[C@H](C)C4 |
| SMILES | CCO[C@@H]1CC[C@H](CC1)[NH][C](=O)CS[C@H]1N[C@@H]2NN[C]([C]2[C]([N@@]1[C@H]1CC[C@@H]([C@@H](C1)C)Cl)[NH2])C |
| Gibbs energy | -2226.827571 |
| Thermal correction to Energy | 0.720405 |
| Thermal correction to Enthalpy | 0.72135 |
| Thermal correction to Gibbs energy | 0.618002 |
