CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03259 (3540)

Formula C₁₂H₈Cl₂O₂

MW 255.1

InChIKey MCZUCSAAGDCHHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

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 3.5

logP 4.0716

PSA 40.46

MR 65.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.79859

PM7_Total_Energy_ev -2706.03419

PM7_Electronic_Energy_ev -15877.88525

PM7_Dipole_Debye 1.24846

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 242.16

PM7_COSMO_Volue_cubic_ang 271.13

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.679854944029851

OPENEYE_Name 3-(2,6-dichlorophenyl)benzene-1,2-diol

SMILES c1cc(c(c(c1)O)O)c2c(cccc2Cl)Cl

Canonical_SMILES Clc1cccc(c1c1cccc(c1O)O)Cl

InChI 1/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H

InChI_3D 1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H

AuxInfo 1/0/N:1,2,3,5,6,4,7,11,12,9,8,10,15,16,13,14/E:(4,5)(8,9)(13,14)/rA:24nCCCCCCCCCCCCOOClClHHHHHHHH/rB:;d1;s1;d2;s2;s3;s7;d4;d7s9;s5d8;d6s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;-3.4789,2.9898,0;-.8675,.4975,0;.8675,.4975,0;-3.4701,1.9898,0;-2.6113,3.4976,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,1.5027,0;0,2.0104,0;-2.6025,1.4924,0;-1.735,3.0053,0;1.735,2.0001,0;0,3.0104,0;-2.5981,.4924,0;-.8719,3.5104,0;0,-.5,0;-3.9137,3.2366,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9016,1.7373,0;-2.6158,3.9975,0;1.7365,2.5001,0;.433,3.2604,0;

Duplicates DB03259

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03259.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03259.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03259.sdf

Formula	C₁₂H₈Cl₂O₂
MW	255.1
InChIKey	MCZUCSAAGDCHHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
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	3.5
logP	4.0716
PSA	40.46
MR	65.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.79859
PM7_Total_Energy_ev	-2706.03419
PM7_Electronic_Energy_ev	-15877.88525
PM7_Dipole_Debye	1.24846
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	242.16
PM7_COSMO_Volue_cubic_ang	271.13
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.679854944029851
OPENEYE_Name	3-(2,6-dichlorophenyl)benzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)c2c(cccc2Cl)Cl
Canonical_SMILES	Clc1cccc(c1c1cccc(c1O)O)Cl
InChI	1/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H
InChI_3D	1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H
AuxInfo	1/0/N:1,2,3,5,6,4,7,11,12,9,8,10,15,16,13,14/E:(4,5)(8,9)(13,14)/rA:24nCCCCCCCCCCCCOOClClHHHHHHHH/rB:;d1;s1;d2;s2;s3;s7;d4;d7s9;s5d8;d6s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;-3.4789,2.9898,0;-.8675,.4975,0;.8675,.4975,0;-3.4701,1.9898,0;-2.6113,3.4976,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,1.5027,0;0,2.0104,0;-2.6025,1.4924,0;-1.735,3.0053,0;1.735,2.0001,0;0,3.0104,0;-2.5981,.4924,0;-.8719,3.5104,0;0,-.5,0;-3.9137,3.2366,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9016,1.7373,0;-2.6158,3.9975,0;1.7365,2.5001,0;.433,3.2604,0;
Duplicates	DB03259
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03259.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03259.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03259.sdf