CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08604 (8219)

Formula C₁₂H₇Cl₃O₂

MW 289.55

InChIKey XEFQLINVKFYRCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

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 4.63

logP 5.1447

PSA 29.46

MR 70.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.70558

PM7_Total_Energy_ev -2958.88443

PM7_Electronic_Energy_ev -17137.77641

PM7_Dipole_Debye 2.20753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 272.05

PM7_COSMO_Volue_cubic_ang 295.33

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 3.140534262485482

OPENEYE_Name 5-chloro-2-(2,4-dichlorophenoxy)phenol

SMILES c1cc(cc(c1Oc2ccc(cc2Cl)Cl)O)Cl

Canonical_SMILES Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl

InChI 1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

InChI_3D 1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

AuxInfo 1/0/N:4,3,2,1,6,5,11,10,12,9,8,7,16,15,17,13,14/rA:24nCCCCCCCCCCCCOOClClClHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s9;s7s8;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;/rC:-.8675,.4975,0;-1.7351,-1.7448,0;-.8675,1.5027,0;-2.6011,-2.2448,0;.8675,1.5027,0;-1.738,-3.75,0;;-.866,-2.25,0;.8675,.4975,0;0,2.0104,0;-2.607,-3.2448,0;-.8631,-3.2551,0;1.7328,-.0038,0;0,-1.75,0;0,3.0104,0;-3.4752,-3.741,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.7343,-1.2448,0;-1.3012,1.7514,0;-3.0334,-1.9935,0;1.3012,1.7514,0;-1.7409,-4.25,0;2.1662,.2456,0;

Duplicates DB08604

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08604.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08604.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08604.sdf

Formula	C₁₂H₇Cl₃O₂
MW	289.55
InChIKey	XEFQLINVKFYRCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
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	4.63
logP	5.1447
PSA	29.46
MR	70.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.70558
PM7_Total_Energy_ev	-2958.88443
PM7_Electronic_Energy_ev	-17137.77641
PM7_Dipole_Debye	2.20753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	272.05
PM7_COSMO_Volue_cubic_ang	295.33
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	3.140534262485482
OPENEYE_Name	5-chloro-2-(2,4-dichlorophenoxy)phenol
SMILES	c1cc(cc(c1Oc2ccc(cc2Cl)Cl)O)Cl
Canonical_SMILES	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
InChI	1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChI_3D	1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
AuxInfo	1/0/N:4,3,2,1,6,5,11,10,12,9,8,7,16,15,17,13,14/rA:24nCCCCCCCCCCCCOOClClClHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s9;s7s8;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;/rC:-.8675,.4975,0;-1.7351,-1.7448,0;-.8675,1.5027,0;-2.6011,-2.2448,0;.8675,1.5027,0;-1.738,-3.75,0;;-.866,-2.25,0;.8675,.4975,0;0,2.0104,0;-2.607,-3.2448,0;-.8631,-3.2551,0;1.7328,-.0038,0;0,-1.75,0;0,3.0104,0;-3.4752,-3.741,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.7343,-1.2448,0;-1.3012,1.7514,0;-3.0334,-1.9935,0;1.3012,1.7514,0;-1.7409,-4.25,0;2.1662,.2456,0;
Duplicates	DB08604
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08604.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08604.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08604.sdf