CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11396 (9159)

Formula C₁₃H₁₀Cl₂O₂

MW 269.13

InChIKey MDNWOSOZYLHTCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

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 3.37

logP 3.9954

PSA 40.46

MR 69.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.44015

PM7_Total_Energy_ev -2856.14753

PM7_Electronic_Energy_ev -17265.67322

PM7_Dipole_Debye 0.60678

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 267.94

PM7_COSMO_Volue_cubic_ang 291.58

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 2.65663478949751

OPENEYE_Name 4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol

SMILES c1cc(cc(c1O)Cc2cc(ccc2O)Cl)Cl

Canonical_SMILES Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl

InChI 1/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

InChI_3D 1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

AuxInfo 1/0/N:3,4,1,2,13,5,6,7,8,11,12,9,10,16,17,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCCCCCCCCOOClClHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;/rC:-.8675,.4975,0;4.3331,-.505,0;-.8675,1.5027,0;4.3331,-1.5102,0;.8675,1.5027,0;2.5981,-1.5102,0;.8675,.4975,0;2.5981,-.505,0;;3.4656,-.0075,0;0,2.0104,0;3.4656,-2.0179,0;1.7328,-.0038,0;0,-1,0;3.4656,.9925,0;0,3.0104,0;3.4656,-3.0179,0;-1.3001,.2469,0;4.7657,-.2544,0;-1.3012,1.7514,0;4.7668,-1.7589,0;1.3012,1.7514,0;2.1644,-1.7589,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-1.25,0;3.0326,1.2425,0;

Duplicates DB11396

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11396.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11396.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11396.sdf

Formula	C₁₃H₁₀Cl₂O₂
MW	269.13
InChIKey	MDNWOSOZYLHTCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
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	3.37
logP	3.9954
PSA	40.46
MR	69.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.44015
PM7_Total_Energy_ev	-2856.14753
PM7_Electronic_Energy_ev	-17265.67322
PM7_Dipole_Debye	0.60678
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	267.94
PM7_COSMO_Volue_cubic_ang	291.58
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	2.65663478949751
OPENEYE_Name	4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol
SMILES	c1cc(cc(c1O)Cc2cc(ccc2O)Cl)Cl
Canonical_SMILES	Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl
InChI	1/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
InChI_3D	1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
AuxInfo	1/0/N:3,4,1,2,13,5,6,7,8,11,12,9,10,16,17,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCCCCCCCCOOClClHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;/rC:-.8675,.4975,0;4.3331,-.505,0;-.8675,1.5027,0;4.3331,-1.5102,0;.8675,1.5027,0;2.5981,-1.5102,0;.8675,.4975,0;2.5981,-.505,0;;3.4656,-.0075,0;0,2.0104,0;3.4656,-2.0179,0;1.7328,-.0038,0;0,-1,0;3.4656,.9925,0;0,3.0104,0;3.4656,-3.0179,0;-1.3001,.2469,0;4.7657,-.2544,0;-1.3012,1.7514,0;4.7668,-1.7589,0;1.3012,1.7514,0;2.1644,-1.7589,0;1.9834,.4289,0;1.4822,-.4364,0;.433,-1.25,0;3.0326,1.2425,0;
Duplicates	DB11396
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11396.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11396.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11396.sdf