| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccccc3F)C[C@@H](COc4ccc(cc4)OC)O |
| Molar mass | 512.20193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6137 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.593465 |
| InChI | InChI=1/C27H33FN3O4S/c1-17(2)12-31(13-18(32)15-35-20-10-8-19(34-3)9-11-20)14-24-29-26(33)25-22(16-36-27(25)30-24)21-6-4-5-7-23(21)28/h4-11,16-18,25,27,31-32H,12-15H2,1-3H3,(H,29,30,33)/t18-,25-,27-/m0/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1999.429888 |
| Input SMILES | COc1ccc(cc1)OC[C@H](C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1F)CC(C)C)O |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H33FN3O4S/c1-17(2)12-31(13-18(32)15-35-20-10-8-19(34-3)9-11-20)14-24-29-26(33)25-22(16-36-27(25)30-24)21-6-4-5-7-23(21)28/h4-11,16-18,25,27,31-32H,12-15H2,1-3H3,(H,29,30,33)/t18-,25-,27-/m0/s1 |
| Total Energy | -1999.397834 |
| Entropy | 3.435687D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1999.39689 |
| Standard InChI Key | InChIKey=AUVRJOBNCBTBFZ-STNVRERYSA-N |
| Final Isomeric SMILES | COc1ccc(OC[C@@H](O)C[NH](CC(C)C)CC2=N[C@H]3SC=C([C@H]3C(=O)N2)c4ccccc4F)cc1 |
| SMILES | COc1ccc(cc1)OC[C@H](C[NH](CC1=N[C@H]2SC=C([C@H]2C(=O)N1)c1ccccc1F)CC(C)C)O |
| Gibbs energy | -1999.499325 |
| Thermal correction to Energy | 0.62552 |
| Thermal correction to Enthalpy | 0.626464 |
| Thermal correction to Gibbs energy | 0.524028 |
