CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16738 (5859)

Formula C₆H₄Cl₂O

MW 163

InChIKey HFZWRUODUSTPEG-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 -35.86795

PM7_Total_Energy_ev -1619.90727

PM7_Electronic_Energy_ev -6700.01911

PM7_Dipole_Debye 2.9225

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 167.02

PM7_COSMO_Volue_cubic_ang 164.23

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 3.077165455065827

OPENEYE_Name 2,4-dichlorophenol

SMILES c1cc(cc(c1O)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)O

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

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

AuxInfo 1/0/N:2,1,3,5,6,4,8,9,7/rA:13nCCCCCCOClClHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;

Duplicates ChEBI16738

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16738.sdf

Formula	C₆H₄Cl₂O
MW	163
InChIKey	HFZWRUODUSTPEG-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	-35.86795
PM7_Total_Energy_ev	-1619.90727
PM7_Electronic_Energy_ev	-6700.01911
PM7_Dipole_Debye	2.9225
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	167.02
PM7_COSMO_Volue_cubic_ang	164.23
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	3.077165455065827
OPENEYE_Name	2,4-dichlorophenol
SMILES	c1cc(cc(c1O)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)O
InChI	1/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI_3D	1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
AuxInfo	1/0/N:2,1,3,5,6,4,8,9,7/rA:13nCCCCCCOClClHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;
Duplicates	ChEBI16738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16738.sdf