| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H]1CCc2c(cc3c(c(sc3n2)C(=O)NCCc4ccc(c(c4)OC)OC)N)C1 |
| Molar mass | 467.22426 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94105 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.597708 |
| InChI | InChI=1/C26H33N3O3S/c1-26(2,3)17-7-8-19-16(13-17)14-18-22(27)23(33-25(18)29-19)24(30)28-11-10-15-6-9-20(31-4)21(12-15)32-5/h6,9,12,14,17H,7-8,10-11,13,27H2,1-5H3,(H,28,30)/t17-/m1/s1/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1788.652572 |
| Input SMILES | COc1cc(CCNC(=O)c2sc3c(c2N)cc2c(n3)CC[C@H](C2)C(C)(C)C)ccc1OC |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H33N3O3S/c1-26(2,3)17-7-8-19-16(13-17)14-18-22(27)23(33-25(18)29-19)24(30)28-11-10-15-6-9-20(31-4)21(12-15)32-5/h6,9,12,14,17H,7-8,10-11,13,27H2,1-5H3,(H,28,30)/t17-/m1/s1 |
| Total Energy | -1788.621682 |
| Entropy | 3.278149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1788.620738 |
| Standard InChI Key | InChIKey=HGCUWWGJENIKSY-QGZVFWFLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CCNC(=O)C2=C(N)[C]3[CH][C]4C[C@@H](CC[C]4[N][C]3S2)C(C)(C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)CCNC(=O)C1=[C]([C]2[C]([N][C]3[C]([CH]2)C[C@@H](CC3)C(C)(C)C)S1)N |
| Gibbs energy | -1788.718476 |
| Thermal correction to Energy | 0.628599 |
| Thermal correction to Enthalpy | 0.629543 |
| Thermal correction to Gibbs energy | 0.531805 |
