| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)NC(=O)[C@H](c1ccc(o1)C)N(c2cc(ccc2OC)C)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 513.20459 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1797 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.584064 |
| InChI | InChI=1/C25H35N5O5S/c1-7-25(4,5)28-23(32)20(17-11-9-14(3)35-17)30(15-12-13(2)8-10-16(15)34-6)24(33)21-18(26)19(22(27)31)29-36-21/h8-12,18-21,29H,7,26H2,1-6H3,(H2,27,31)(H,28,32)/t18-,19+,20-,21-/m0/s1/f/h28H,27H2 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2008.247001 |
| Input SMILES | COc1ccc(cc1N(C(=O)c1snc(c1N)C(=O)N)[C@H](C(=O)NC(CC)(C)C)c1ccc(o1)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C25H35N5O5S/c1-7-25(4,5)28-23(32)20(17-11-9-14(3)35-17)30(15-12-13(2)8-10-16(15)34-6)24(33)21-18(26)19(22(27)31)29-36-21/h8-12,18-21,29H,7,26H2,1-6H3,(H2,27,31)(H,28,32)/t18-,19+,20-,21-/m0/s1 |
| Total Energy | -2008.211604 |
| Entropy | 3.620728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2008.21066 |
| Standard InChI Key | InChIKey=RKHHECNVQJJNHW-WOZUAGRISA-N |
| Final Isomeric SMILES | CCC(C)(C)NC(=O)[C@@H](N(C(=O)[C@H]1SN[C@H]([C@@H]1N)C(N)=O)c2cc(C)ccc2OC)c3oc(C)cc3 |
| SMILES | COc1ccc(cc1N([C@H](C(=O)NC(CC)(C)C)c1ccc(o1)C)C(=O)[C@H]1SN[C@H]([C@@H]1N)C(=O)N)C |
| Gibbs energy | -2008.318612 |
| Thermal correction to Energy | 0.619461 |
| Thermal correction to Enthalpy | 0.620405 |
| Thermal correction to Gibbs energy | 0.512453 |
