CompChem-Database: compound details

CompChem-Database: details for selected entry

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

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