CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18855 (7063)

Formula C₆H₂Cl₄

MW 215.89

InChIKey GBDZXPJXOMHESU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

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 4.43

logP 4.3002

PSA 0

MR 46.482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.73061

PM7_Total_Energy_ev -1831.305

PM7_Electronic_Energy_ev -7811.09232

PM7_Dipole_Debye 2.48963

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 189.97

PM7_COSMO_Volue_cubic_ang 196.24

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -5.708

PM7_Electronigativity_ev 5.708

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 3.6814987570621467

OPENEYE_Name 1,2,3,4-tetrachlorobenzene

SMILES c1cc(c(c(c1Cl)Cl)Cl)Cl

Canonical_SMILES Clc1c(Cl)ccc(c1Cl)Cl

InChI 1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H

InChI_3D 1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:12nCCCCCCClClClClHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s6;s1;s2;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;

Duplicates ChEBI18855

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18855.sdf

Formula	C₆H₂Cl₄
MW	215.89
InChIKey	GBDZXPJXOMHESU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
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	4.43
logP	4.3002
PSA	0
MR	46.482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.73061
PM7_Total_Energy_ev	-1831.305
PM7_Electronic_Energy_ev	-7811.09232
PM7_Dipole_Debye	2.48963
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	189.97
PM7_COSMO_Volue_cubic_ang	196.24
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-5.708
PM7_Electronigativity_ev	5.708
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	3.6814987570621467
OPENEYE_Name	1,2,3,4-tetrachlorobenzene
SMILES	c1cc(c(c(c1Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1c(Cl)ccc(c1Cl)Cl
InChI	1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
InChI_3D	1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:12nCCCCCCClClClClHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s6;s1;s2;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;
Duplicates	ChEBI18855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18855.sdf