CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04393 (4708)

Formula C₁₂H₈Cl₂O₂

MW 255.1

InChIKey BYNQFCJOHGOKSS-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.4913

PSA 29.46

MR 65.001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.16652

PM7_Total_Energy_ev -2705.4733

PM7_Electronic_Energy_ev -15294.87198

PM7_Dipole_Debye 1.569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 255.5

PM7_COSMO_Volue_cubic_ang 271.95

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.9849588028169016

OPENEYE_Name 5-chloro-2-(4-chlorophenoxy)phenol

SMILES c1cc(ccc1Oc2ccc(cc2O)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)Oc1ccc(cc1O)Cl

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

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

AuxInfo 1/0/N:4,5,6,1,2,3,7,11,12,8,10,9,15,16,13,14/E:(1,2)(4,5)/rA:24nCCCCCCCCCCCCOOClClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s10;s8s9;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;.8631,-3.25,0;0,2.0104,0;2.6071,-3.2552,0;-.0036,-3.7488,0;0,-1.75,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.0044,-4.2488,0;

Duplicates DB04393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04393.sdf

Formula	C₁₂H₈Cl₂O₂
MW	255.1
InChIKey	BYNQFCJOHGOKSS-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.4913
PSA	29.46
MR	65.001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.16652
PM7_Total_Energy_ev	-2705.4733
PM7_Electronic_Energy_ev	-15294.87198
PM7_Dipole_Debye	1.569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	255.5
PM7_COSMO_Volue_cubic_ang	271.95
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.9849588028169016
OPENEYE_Name	5-chloro-2-(4-chlorophenoxy)phenol
SMILES	c1cc(ccc1Oc2ccc(cc2O)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Oc1ccc(cc1O)Cl
InChI	1/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H
InChI_3D	1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H
AuxInfo	1/0/N:4,5,6,1,2,3,7,11,12,8,10,9,15,16,13,14/E:(1,2)(4,5)/rA:24nCCCCCCCCCCCCOOClClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s10;s8s9;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;.8631,-3.25,0;0,2.0104,0;2.6071,-3.2552,0;-.0036,-3.7488,0;0,-1.75,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.0044,-4.2488,0;
Duplicates	DB04393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04393.sdf