| ChEBI193657_s0 (106969) |
| Formula | C7H13NS |
| MW | 143.25 |
| InChIKey | CSACPVARWHDAET-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 22 |
| Number_Heavy_Atoms | 9 |
| Number_Rings | 1 |
| Number_Bonds | 22 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.25 |
| logP | 1.7543 |
| PSA | 37.66 |
| MR | 48.251 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.38263 |
| PM7_Total_Energy_ev | -1398.61183 |
| PM7_Electronic_Energy_ev | -7446.48137 |
| PM7_Dipole_Debye | 2.0268 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.757 |
| PM7_LUMO_Energy_ev | -0.359 |
| PM7_COSMO_Area_square_ang | 185.06 |
| PM7_COSMO_Volue_cubic_ang | 189.12 |
| PM7_Electron_Affinity_ev | 0.359 |
| PM7_Ionization_Energy_ev | 8.757 |
| PM7_Energy_Gap_ev | 8.398 |
| PM7_Global_Hardness_ev | 4.199 |
| PM7_Global_Softness_ev | 0.23815194093831865 |
| PM7_Chemical_Potential_ev | -4.558 |
| PM7_Electronigativity_ev | 4.558 |
| PM7_Back_Donation_Energy_ev | -1.04975 |
| PM7_Electrophilicity_ev | 2.4738466301500357 |
| OPENEYE_Name | (2~{R},5~{R})-2-ethyl-4,5-dimethyl-2,5-dihydrothiazole |
| SMILES | C1(=NC(SC1C)CC)C |
| Canonical_SMILES | CC[C@@H]1N=C([C@H](S1)C)C |
| InChI | 1/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3 |
| InChI_3D | 1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3/t6-,7-/m1/s1 |
| AuxInfo | 1/0/N:6,4,5,7,1,2,3,8,9/rA:22cCCCCCCCNSHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3s6;d1s3;s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-.8077,1.8172,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;-.7634,.7488,0;1.7695,.7478,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;2.6224,2.2161,0;1.7569,2.717,0; |
| Duplicates | ChEBI193657_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193657_s0.sdf |