CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05377 (5405)

Formula C₁₂H₈Cl₂O₃S

MW 303.16

InChIKey RZXLPPRPEOUENN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.8419

PSA 51.75

MR 70.762

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.8173

PM7_Total_Energy_ev -3177.73419

PM7_Electronic_Energy_ev -18644.29024

PM7_Dipole_Debye 3.20111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 285.81

PM7_COSMO_Volue_cubic_ang 305.16

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.4594120969639914

OPENEYE_Name (4-chlorophenyl) 4-chlorobenzenesulfonate

SMILES c1cc(ccc1OS(=O)(=O)c2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

InChI_3D 1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,11,12,9,10,17,18,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:18.6/rA:26nCCCCCCCCCCCCOOOSClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10d13d14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-2.2475,0;1.7291,-3.75,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.7501,0;2.5997,-4.2526,0;;1.7321,-2.75,0;0,2.0104,0;3.4731,-3.7552,0;.366,-3.116,0;1.366,-1.384,0;0,-1.75,0;.866,-2.25,0;0,3.0104,0;4.3391,-4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,-1.7475,0;1.2958,-3.9994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8995,-2.4988,0;2.5982,-4.7526,0;

Duplicates DB05377

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05377.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05377.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05377.sdf

Formula	C₁₂H₈Cl₂O₃S
MW	303.16
InChIKey	RZXLPPRPEOUENN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.8419
PSA	51.75
MR	70.762
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.8173
PM7_Total_Energy_ev	-3177.73419
PM7_Electronic_Energy_ev	-18644.29024
PM7_Dipole_Debye	3.20111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	285.81
PM7_COSMO_Volue_cubic_ang	305.16
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.4594120969639914
OPENEYE_Name	(4-chlorophenyl) 4-chlorobenzenesulfonate
SMILES	c1cc(ccc1OS(=O)(=O)c2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
InChI_3D	1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,11,12,9,10,17,18,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:18.6/rA:26nCCCCCCCCCCCCOOOSClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10d13d14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;2.5966,-2.2475,0;1.7291,-3.75,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.7501,0;2.5997,-4.2526,0;;1.7321,-2.75,0;0,2.0104,0;3.4731,-3.7552,0;.366,-3.116,0;1.366,-1.384,0;0,-1.75,0;.866,-2.25,0;0,3.0104,0;4.3391,-4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,-1.7475,0;1.2958,-3.9994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8995,-2.4988,0;2.5982,-4.7526,0;
Duplicates	DB05377
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05377.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05377.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05377.sdf