CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34323 (10859)

Formula C₆H₄Cl₂O

MW 163

InChIKey WDNBURPWRNALGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.699

PSA 20.23

MR 38.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.80804

PM7_Total_Energy_ev -1619.94959

PM7_Electronic_Energy_ev -6696.45538

PM7_Dipole_Debye 2.43198

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 165.77

PM7_COSMO_Volue_cubic_ang 163.84

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 3.084121707538601

OPENEYE_Name 3,4-dichlorophenol

SMILES c1cc(c(cc1O)Cl)Cl

Canonical_SMILES Oc1ccc(c(c1)Cl)Cl

InChI 1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

InChI_3D 1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7/rA:13nCCCCCCOClClHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;

Duplicates ChEBI34323

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34323.sdf

Formula	C₆H₄Cl₂O
MW	163
InChIKey	WDNBURPWRNALGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.699
PSA	20.23
MR	38.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.80804
PM7_Total_Energy_ev	-1619.94959
PM7_Electronic_Energy_ev	-6696.45538
PM7_Dipole_Debye	2.43198
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	165.77
PM7_COSMO_Volue_cubic_ang	163.84
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	3.084121707538601
OPENEYE_Name	3,4-dichlorophenol
SMILES	c1cc(c(cc1O)Cl)Cl
Canonical_SMILES	Oc1ccc(c(c1)Cl)Cl
InChI	1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChI_3D	1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7/rA:13nCCCCCCOClClHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;
Duplicates	ChEBI34323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34323.sdf