CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36693 (11942)

Formula C₆H₄Cl₂

MW 147

InChIKey ZPQOPVIELGIULI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 2.9934

PSA 0

MR 36.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.15125

PM7_Total_Energy_ev -1324.63025

PM7_Electronic_Energy_ev -5287.13259

PM7_Dipole_Debye 1.9375

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 158.33

PM7_COSMO_Volue_cubic_ang 153.46

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 9.34

PM7_Global_Hardness_ev 4.67

PM7_Global_Softness_ev 0.21413276231263384

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -1.1675

PM7_Electrophilicity_ev 3.0633619914346895

OPENEYE_Name 1,3-dichlorobenzene

SMILES c1cc(cc(c1)Cl)Cl

Canonical_SMILES Clc1cccc(c1)Cl

InChI 1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

InChI_3D 1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:12nCCCCCCClClHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI36693

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36693.sdf

Formula	C₆H₄Cl₂
MW	147
InChIKey	ZPQOPVIELGIULI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	2.9934
PSA	0
MR	36.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.15125
PM7_Total_Energy_ev	-1324.63025
PM7_Electronic_Energy_ev	-5287.13259
PM7_Dipole_Debye	1.9375
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	158.33
PM7_COSMO_Volue_cubic_ang	153.46
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	9.34
PM7_Global_Hardness_ev	4.67
PM7_Global_Softness_ev	0.21413276231263384
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-1.1675
PM7_Electrophilicity_ev	3.0633619914346895
OPENEYE_Name	1,3-dichlorobenzene
SMILES	c1cc(cc(c1)Cl)Cl
Canonical_SMILES	Clc1cccc(c1)Cl
InChI	1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
InChI_3D	1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:12nCCCCCCClClHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI36693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36693.sdf