CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28618 (8307)

Formula C₆H₄Cl₂

MW 147

InChIKey OCJBOOLMMGQPQU-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 5.11417

PM7_Total_Energy_ev -1324.63336

PM7_Electronic_Energy_ev -5273.97115

PM7_Dipole_Debye 0.00059

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 158.33

PM7_COSMO_Volue_cubic_ang 153.48

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 3.0491941288913162

OPENEYE_Name 1,4-dichlorobenzene

SMILES c1cc(ccc1Cl)Cl

Canonical_SMILES Clc1ccc(cc1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:12nCCCCCCClClHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI28618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28618.sdf

Formula	C₆H₄Cl₂
MW	147
InChIKey	OCJBOOLMMGQPQU-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	5.11417
PM7_Total_Energy_ev	-1324.63336
PM7_Electronic_Energy_ev	-5273.97115
PM7_Dipole_Debye	0.00059
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	158.33
PM7_COSMO_Volue_cubic_ang	153.48
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	3.0491941288913162
OPENEYE_Name	1,4-dichlorobenzene
SMILES	c1cc(ccc1Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Cl
InChI	1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI_3D	1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:12nCCCCCCClClHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI28618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28618.sdf