| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)CCNC(=O)CSc2nnc(n2CC=C)Cc3csc(n3)N |
| Molar mass | 474.15078 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44229 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.498502 |
| InChI | InChI=1/C21H26N6O3S2/c1-4-9-27-18(11-15-12-31-20(22)24-15)25-26-21(27)32-13-19(28)23-8-7-14-5-6-16(29-2)17(10-14)30-3/h4-6,10,12H,1,7-9,11,13H2,2-3H3,(H2,22,24)(H,23,28)/f/h23H,22H2 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2156.112755 |
| Input SMILES | C=CCn1c(SCC(=O)NCCc2ccc(c(c2)OC)OC)nnc1Cc1csc(n1)N |
| Number of orbitals | 540 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C21H26N6O3S2/c1-4-9-27-18(11-15-12-31-20(22)24-15)25-26-21(27)32-13-19(28)23-8-7-14-5-6-16(29-2)17(10-14)30-3/h4-6,10,12H,1,7-9,11,13H2,2-3H3,(H2,22,24)(H,23,28) |
| Total Energy | -2156.081595 |
| Entropy | 3.450545D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2156.080651 |
| Standard InChI Key | InChIKey=METMHXKLVPDDLD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CCNC(=O)CS[C]2[N]N=C(Cc3csc(N)n3)N2CC=C |
| SMILES | C=CCN1[C]([N][N]=C1C[C]1=CSC(=[N]1)N)SCC(=O)NCC[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -2156.183529 |
| Thermal correction to Energy | 0.529663 |
| Thermal correction to Enthalpy | 0.530607 |
| Thermal correction to Gibbs energy | 0.427729 |
