CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28222 (8095)

Formula C₆H₃Cl₃

MW 181.45

InChIKey PBKONEOXTCPAFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

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 3.81

logP 3.6468

PSA 0

MR 41.472

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.56793

PM7_Total_Energy_ev -1578.02421

PM7_Electronic_Energy_ev -6475.35663

PM7_Dipole_Debye 1.62221

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 175.47

PM7_COSMO_Volue_cubic_ang 175.33

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -5.5155

PM7_Electronigativity_ev 5.5155

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 3.3947930197522598

OPENEYE_Name 1,2,4-trichlorobenzene

SMILES c1cc(c(cc1Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)Cl

InChI 1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

InChI_3D 1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:12nCCCCCCClClClHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;/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;

Duplicates ChEBI28222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28222.sdf

Formula	C₆H₃Cl₃
MW	181.45
InChIKey	PBKONEOXTCPAFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
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	3.81
logP	3.6468
PSA	0
MR	41.472
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.56793
PM7_Total_Energy_ev	-1578.02421
PM7_Electronic_Energy_ev	-6475.35663
PM7_Dipole_Debye	1.62221
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	175.47
PM7_COSMO_Volue_cubic_ang	175.33
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-5.5155
PM7_Electronigativity_ev	5.5155
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	3.3947930197522598
OPENEYE_Name	1,2,4-trichlorobenzene
SMILES	c1cc(c(cc1Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)Cl
InChI	1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChI_3D	1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:12nCCCCCCClClClHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;/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;
Duplicates	ChEBI28222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28222.sdf