| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cc(n1CCCC[C@@H](C(=O)OC)NC(=O)C)c2csc(n2)c3ccccc3)C(=O)N |
| Molar mass | 468.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68609 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.533351 |
| InChI | InChI=1/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)/t19-/m0/s1/f/h26H,25H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1839.430694 |
| Input SMILES | COC(=O)[C@@H](NC(=O)C)CCCCn1c(cc(c1C)C(=O)N)c1csc(n1)c1ccccc1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)/t19-/m0/s1 |
| Total Energy | -1839.398836 |
| Entropy | 3.498776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1839.397892 |
| Standard InChI Key | InChIKey=XJABHHAFLMMLMJ-IBGZPJMESA-N |
| Final Isomeric SMILES | COC(=O)[C@H](CCCCN1[C](C)[C](C=C1c2csc(n2)[C]3[CH][CH][CH][CH][CH]3)C(N)=O)NC(C)=O |
| SMILES | COC(=O)[C@@H](NC(=O)C)CCCCN1[C]([C]([CH]=C1[C]1=CSC(=[N]1)[C]1[CH][CH][CH][CH][CH]1)C(=O)N)C |
| Gibbs energy | -1839.502208 |
| Thermal correction to Energy | 0.56521 |
| Thermal correction to Enthalpy | 0.566154 |
| Thermal correction to Gibbs energy | 0.461837 |
