CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03346 (3631)

Formula C₁₂H₆Cl₄O₂

MW 323.99

InChIKey YCYDXOVJXVALHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

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 4.51

logP 5.3784

PSA 40.46

MR 75.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.74725

PM7_Total_Energy_ev -3212.86072

PM7_Electronic_Energy_ev -18546.7075

PM7_Dipole_Debye 2.07333

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 287.64

PM7_COSMO_Volue_cubic_ang 309.86

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.4378374401913874

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

SMILES c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl

Canonical_SMILES Clc1cc(cc(c1O)Cl)c1cc(Cl)c(c(c1)Cl)O

InChI 1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

InChI_3D 1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,11,12,7,8,15,16,17,18,13,14/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:24nCCCCCCCCCCCCOOClClClClHHHHHH/rB:;;;d1s2;d3s4s5;;;s1d7;d2s7;s3d8;d4s8;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;/rC:;-.8675,1.5027,0;-2.6003,.4937,0;-1.7328,-1.009,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,1.5027,0;-3.4678,-1.009,0;.8675,.4975,0;0,2.0104,0;-3.4678,-.0038,0;-2.6003,-1.5167,0;1.735,2.0001,0;-4.3353,-1.5064,0;1.7328,-.0038,0;0,3.0104,0;-4.3331,.4975,0;-2.6003,-2.5167,0;0,-.5,0;-1.3012,1.7514,0;-2.6003,.9937,0;-1.2991,-1.2577,0;1.7365,2.5001,0;-4.3368,-2.0064,0;

Duplicates DB03346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03346.sdf

Formula	C₁₂H₆Cl₄O₂
MW	323.99
InChIKey	YCYDXOVJXVALHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
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	4.51
logP	5.3784
PSA	40.46
MR	75.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.74725
PM7_Total_Energy_ev	-3212.86072
PM7_Electronic_Energy_ev	-18546.7075
PM7_Dipole_Debye	2.07333
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	287.64
PM7_COSMO_Volue_cubic_ang	309.86
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.4378374401913874
OPENEYE_Name	2,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol
SMILES	c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
Canonical_SMILES	Clc1cc(cc(c1O)Cl)c1cc(Cl)c(c(c1)Cl)O
InChI	1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
InChI_3D	1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,11,12,7,8,15,16,17,18,13,14/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)/rA:24nCCCCCCCCCCCCOOClClClClHHHHHH/rB:;;;d1s2;d3s4s5;;;s1d7;d2s7;s3d8;d4s8;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;/rC:;-.8675,1.5027,0;-2.6003,.4937,0;-1.7328,-1.009,0;-.8675,.4975,0;-1.7328,-.0038,0;.8675,1.5027,0;-3.4678,-1.009,0;.8675,.4975,0;0,2.0104,0;-3.4678,-.0038,0;-2.6003,-1.5167,0;1.735,2.0001,0;-4.3353,-1.5064,0;1.7328,-.0038,0;0,3.0104,0;-4.3331,.4975,0;-2.6003,-2.5167,0;0,-.5,0;-1.3012,1.7514,0;-2.6003,.9937,0;-1.2991,-1.2577,0;1.7365,2.5001,0;-4.3368,-2.0064,0;
Duplicates	DB03346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03346.sdf