CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03836 (4130)

Formula C₆H₃Cl₃

MW 181.45

InChIKey XKEFYDZQGKAQCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -2.16694

PM7_Total_Energy_ev -1578.09159

PM7_Electronic_Energy_ev -6445.60107

PM7_Dipole_Debye 0.00105

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 177.7

PM7_COSMO_Volue_cubic_ang 176.26

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -5.676

PM7_Electronigativity_ev 5.676

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 3.4582413052812364

OPENEYE_Name 1,3,5-trichlorobenzene

SMILES c1c(cc(cc1Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:12nCCCCCCClClClHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB03836

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03836.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03836.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03836.sdf

Formula	C₆H₃Cl₃
MW	181.45
InChIKey	XKEFYDZQGKAQCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-2.16694
PM7_Total_Energy_ev	-1578.09159
PM7_Electronic_Energy_ev	-6445.60107
PM7_Dipole_Debye	0.00105
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	177.7
PM7_COSMO_Volue_cubic_ang	176.26
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-5.676
PM7_Electronigativity_ev	5.676
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	3.4582413052812364
OPENEYE_Name	1,3,5-trichlorobenzene
SMILES	c1c(cc(cc1Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1)Cl
InChI	1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
InChI_3D	1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:12nCCCCCCClClClHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB03836
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03836.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03836.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03836.sdf