CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3131 (1037)

Formula C₁₂H₆Cl₄O₂S

MW 356.05

InChIKey JFIOVJDNOJYLKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

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 4.87

logP 5.8626

PSA 65.76

MR 81.093

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.59976

PM7_Total_Energy_ev -3389.66568

PM7_Electronic_Energy_ev -20645.29236

PM7_Dipole_Debye 2.58561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 306.88

PM7_COSMO_Volue_cubic_ang 341.68

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.6362311557788947

OPENEYE_Name 2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol

SMILES c1c(c(c(cc1Cl)Cl)O)Sc2cc(cc(c2O)Cl)Cl

Canonical_SMILES Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O

InChI 1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

InChI_3D 1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

AuxInfo 1/0/N:3,4,1,2,9,10,11,12,7,8,5,6,16,17,18,19,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:25nCCCCCCCCCCCCOOSClClClClHHHHHH/rB:;;;;;d1s5;d2s6;s1d3;s2d4;s3d5;s4d6;s5;s6;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;/rC:;-1.5143,-1.8797,0;.8675,1.5027,0;-2.3775,-3.3849,0;-.8675,1.5027,0;-3.2494,-1.8848,0;-.8675,.4975,0;-2.3803,-1.3797,0;.8675,.4975,0;-1.5085,-2.8797,0;0,2.0104,0;-3.2524,-2.89,0;-1.735,2.0001,0;-4.1154,-1.3848,0;-2.3818,-.3797,0;1.7328,-.0038,0;-.6403,-3.376,0;0,3.0104,0;-4.117,-3.3925,0;0,-.5,0;-1.082,-1.6285,0;1.3012,1.7514,0;-2.3746,-3.8848,0;-2.1673,1.7489,0;-4.5484,-1.6348,0;

Duplicates ChEBI3131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3131.sdf

Formula	C₁₂H₆Cl₄O₂S
MW	356.05
InChIKey	JFIOVJDNOJYLKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
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	4.87
logP	5.8626
PSA	65.76
MR	81.093
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.59976
PM7_Total_Energy_ev	-3389.66568
PM7_Electronic_Energy_ev	-20645.29236
PM7_Dipole_Debye	2.58561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	306.88
PM7_COSMO_Volue_cubic_ang	341.68
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.6362311557788947
OPENEYE_Name	2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol
SMILES	c1c(c(c(cc1Cl)Cl)O)Sc2cc(cc(c2O)Cl)Cl
Canonical_SMILES	Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
InChI	1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChI_3D	1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
AuxInfo	1/0/N:3,4,1,2,9,10,11,12,7,8,5,6,16,17,18,19,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:25nCCCCCCCCCCCCOOSClClClClHHHHHH/rB:;;;;;d1s5;d2s6;s1d3;s2d4;s3d5;s4d6;s5;s6;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;/rC:;-1.5143,-1.8797,0;.8675,1.5027,0;-2.3775,-3.3849,0;-.8675,1.5027,0;-3.2494,-1.8848,0;-.8675,.4975,0;-2.3803,-1.3797,0;.8675,.4975,0;-1.5085,-2.8797,0;0,2.0104,0;-3.2524,-2.89,0;-1.735,2.0001,0;-4.1154,-1.3848,0;-2.3818,-.3797,0;1.7328,-.0038,0;-.6403,-3.376,0;0,3.0104,0;-4.117,-3.3925,0;0,-.5,0;-1.082,-1.6285,0;1.3012,1.7514,0;-2.3746,-3.8848,0;-2.1673,1.7489,0;-4.5484,-1.6348,0;
Duplicates	ChEBI3131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3131.sdf