CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189558 (2531649)

Formula C₁₂H₇Cl₃OS

MW 305.61

InChIKey IHBXSSINPQZRJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.5036

PSA 45.53

MR 74.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.88722

PM7_Total_Energy_ev -2841.0569

PM7_Electronic_Energy_ev -16628.74099

PM7_Dipole_Debye 2.97895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 283

PM7_COSMO_Volue_cubic_ang 312.17

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.158361877055401

OPENEYE_Name 4-chloro-2-(3,5-dichlorophenyl)sulfanyl-phenol

SMILES c1cc(cc(c1O)Sc2cc(cc(c2)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1)Sc1cc(Cl)ccc1O

InChI 1/C12H7Cl3OS/c13-7-1-2-11(16)12(6-7)17-10-4-8(14)3-9(15)5-10/h1-6,16H

InChI_3D 1S/C12H7Cl3OS/c13-7-1-2-11(16)12(6-7)17-10-4-8(14)3-9(15)5-10/h1-6,16H

AuxInfo 1/0/N:2,1,6,3,4,5,10,11,12,8,7,9,15,16,17,13,14/E:(4,5)(8,9)(14,15)/rA:24nCCCCCCCCCCCCOSClClClHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.2525,1.8691,0;4.1201,.3664,0;.8675,1.5027,0;4.9876,1.869,0;;3.2496,.869,0;.8675,.4975,0;0,2.0104,0;4.1171,2.3716,0;4.9936,.8639,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;4.1157,3.3716,0;5.8596,.3639,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.8195,2.1191,0;4.1187,-.1336,0;1.3012,1.7514,0;5.4199,2.1203,0;-.433,-1.25,0;

Duplicates CHEMBL5189558

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189558.sdf

Formula	C₁₂H₇Cl₃OS
MW	305.61
InChIKey	IHBXSSINPQZRJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.5036
PSA	45.53
MR	74.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.88722
PM7_Total_Energy_ev	-2841.0569
PM7_Electronic_Energy_ev	-16628.74099
PM7_Dipole_Debye	2.97895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	283
PM7_COSMO_Volue_cubic_ang	312.17
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.158361877055401
OPENEYE_Name	4-chloro-2-(3,5-dichlorophenyl)sulfanyl-phenol
SMILES	c1cc(cc(c1O)Sc2cc(cc(c2)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1)Sc1cc(Cl)ccc1O
InChI	1/C12H7Cl3OS/c13-7-1-2-11(16)12(6-7)17-10-4-8(14)3-9(15)5-10/h1-6,16H
InChI_3D	1S/C12H7Cl3OS/c13-7-1-2-11(16)12(6-7)17-10-4-8(14)3-9(15)5-10/h1-6,16H
AuxInfo	1/0/N:2,1,6,3,4,5,10,11,12,8,7,9,15,16,17,13,14/E:(4,5)(8,9)(14,15)/rA:24nCCCCCCCCCCCCOSClClClHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;s8s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.2525,1.8691,0;4.1201,.3664,0;.8675,1.5027,0;4.9876,1.869,0;;3.2496,.869,0;.8675,.4975,0;0,2.0104,0;4.1171,2.3716,0;4.9936,.8639,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;4.1157,3.3716,0;5.8596,.3639,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.8195,2.1191,0;4.1187,-.1336,0;1.3012,1.7514,0;5.4199,2.1203,0;-.433,-1.25,0;
Duplicates	CHEMBL5189558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189558.sdf