| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(ccc([nH+]1)N)CNC(=O)[C@@H]2C=CCn3n2c(=O)n(c3=O)[C@@H](CSc4ccccc4)C(=O)OC |
| Molar mass | 511.17637 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36174 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.545015 |
| InChI | InChI=1/C24H30N6O5S/c1-15-16(10-11-20(25)27-15)13-26-21(31)18-9-6-12-28-23(33)29(24(34)30(18)28)19(22(32)35-2)14-36-17-7-4-3-5-8-17/h3-9,18-20,27H,10-14,25H2,1-2H3,(H,26,31)/t18-,19-,20+/m0/s1/f/h26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2022.41049 |
| Input SMILES | COC(=O)[C@@H](n1c(=O)n2n(c1=O)[C@@H](C=CC2)C(=O)NCc1ccc([nH+]c1C)N)CSc1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C24H30N6O5S/c1-15-16(10-11-20(25)27-15)13-26-21(31)18-9-6-12-28-23(33)29(24(34)30(18)28)19(22(32)35-2)14-36-17-7-4-3-5-8-17/h3-9,18-20,27H,10-14,25H2,1-2H3,(H,26,31)/t18-,19-,20+/m0/s1 |
| Total Energy | -2022.378773 |
| Entropy | 3.309140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2022.377829 |
| Standard InChI Key | InChIKey=NRQSMADRDTXKCI-SLFFLAALSA-N |
| Final Isomeric SMILES | COC(=O)[C@H](CSc1ccccc1)N2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4=C(C)N[C@@H](N)CC4 |
| SMILES | COC(=O)[C@@H](n1c(=O)n2n(c1=O)[C@@H](C=CC2)C(=O)NCC1=C(C)N[C@H](CC1)N)CSc1ccccc1 |
| Gibbs energy | -2022.476491 |
| Thermal correction to Energy | 0.576732 |
| Thermal correction to Enthalpy | 0.577676 |
| Thermal correction to Gibbs energy | 0.479014 |
