ChEBI556580 (108781) |
Formula | C12H8Cl2O2S |
MW | 287.16 |
InChIKey | ANUSOIHIIPAHJV-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 25 |
Number_Heavy_Atoms | 17 |
Number_Rings | 2 |
Number_Bonds | 26 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.64 |
logP | 4.5558 |
PSA | 65.76 |
MR | 71.073 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -52.26144 |
PM7_Total_Energy_ev | -2882.8996 |
PM7_Electronic_Energy_ev | -17056.95323 |
PM7_Dipole_Debye | 2.32404 |
PM7_Point_Group | C2 |
PM7_HOMO_Energy_ev | -8.676 |
PM7_LUMO_Energy_ev | -0.797 |
PM7_COSMO_Area_square_ang | 272.5 |
PM7_COSMO_Volue_cubic_ang | 300.35 |
PM7_Electron_Affinity_ev | 0.797 |
PM7_Ionization_Energy_ev | 8.676 |
PM7_Energy_Gap_ev | 7.879 |
PM7_Global_Hardness_ev | 3.9395 |
PM7_Global_Softness_ev | 0.2538393197106232 |
PM7_Chemical_Potential_ev | -4.7365 |
PM7_Electronigativity_ev | 4.7365 |
PM7_Back_Donation_Energy_ev | -0.984875 |
PM7_Electrophilicity_ev | 2.847370510217033 |
OPENEYE_Name | 4-chloro-2-(5-chloro-2-hydroxy-phenyl)sulfanyl-phenol |
SMILES | c1cc(cc(c1O)Sc2cc(ccc2O)Cl)Cl |
Canonical_SMILES | Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl |
InChI | 1/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H |
InChI_3D | 1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H |
AuxInfo | 1/0/N:3,4,1,2,5,6,11,12,7,8,9,10,16,17,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:25nCCCCCCCCCCCCOOSClClHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;/rC:-.8675,.4975,0;4.9835,.114,0;-.8675,1.5027,0;4.9864,1.1192,0;.8675,1.5027,0;3.2514,1.1242,0;;4.1146,-.381,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.1204,1.6294,0;0,-1,0;4.1117,-1.381,0;2.3818,-.3797,0;0,3.0104,0;4.1233,2.6294,0;-1.3001,.2469,0;5.4154,-.1379,0;-1.3012,1.7514,0;5.4209,1.3667,0;1.3012,1.7514,0;2.8184,1.3742,0;.433,-1.25,0;4.544,-1.6322,0; |
Duplicates | ChEBI556580 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000556500-0000556749/ChEBI556580.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000556500-0000556749/ChEBI556580.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000556500-0000556749/ChEBI556580.sdf |