| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12CC[C@H]([C@@]([C@H]1Cc3c(nc(s3)NC(=O)C(C)(C)C)[C@H]2CC(=O)Nc4cccc(c4)O)(C)CO)O |
| Molar mass | 515.24539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72937 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.665046 |
| InChI | InChI=1/C27H37N3O5S/c1-25(2,3)23(35)30-24-29-22-17(12-21(34)28-15-7-6-8-16(32)11-15)26(4)10-9-20(33)27(5,14-31)19(26)13-18(22)36-24/h6-8,11,17,19-20,31-33H,9-10,12-14H2,1-5H3,(H,28,34)(H,29,30,35)/t17-,19+,20-,26-,27+/m1/s1/f/h28,30H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1978.506212 |
| Input SMILES | OC[C@]1(C)[C@H](O)CC[C@]2([C@@H]1Cc1sc(nc1[C@H]2CC(=O)Nc1cccc(c1)O)NC(=O)C(C)(C)C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C27H37N3O5S/c1-25(2,3)23(35)30-24-29-22-17(12-21(34)28-15-7-6-8-16(32)11-15)26(4)10-9-20(33)27(5,14-31)19(26)13-18(22)36-24/h6-8,11,17,19-20,31-33H,9-10,12-14H2,1-5H3,(H,28,34)(H,29,30,35)/t17-,19+,20-,26-,27+/m1/s1 |
| Total Energy | -1978.472199 |
| Entropy | 3.417508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.471255 |
| Standard InChI Key | InChIKey=CNTYSGLMZORIFG-DIWUPSHVSA-N |
| Final Isomeric SMILES | CC(C)(C)C(=O)Nc1sc2C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]3(C)[C@H](CC(=O)N[C]4[CH][CH][CH][C](O)[CH]4)c2n1 |
| SMILES | OC[C@]1(C)[C@H](O)CC[C@]2([C@@H]1CC1=C([C@H]2CC(=O)N[C]2[CH][CH][CH][C]([CH]2)O)N=[C](S1)NC(=O)C(C)(C)C)C |
| Gibbs energy | -1978.573148 |
| Thermal correction to Energy | 0.699059 |
| Thermal correction to Enthalpy | 0.700004 |
| Thermal correction to Gibbs energy | 0.59811 |
