CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35289 (11500)

Formula C₆H₃Cl₃

MW 181.45

InChIKey RELMFMZEBKVZJC-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 1.26647

PM7_Total_Energy_ev -1577.94441

PM7_Electronic_Energy_ev -6530.25474

PM7_Dipole_Debye 3.24817

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 173.15

PM7_COSMO_Volue_cubic_ang 174.64

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -5.558

PM7_Electronigativity_ev 5.558

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 3.3687419847328246

OPENEYE_Name 1,2,3-trichlorobenzene

SMILES c1cc(c(c(c1)Cl)Cl)Cl

Canonical_SMILES Clc1c(Cl)cccc1Cl

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

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

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

Duplicates ChEBI35289

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35289.sdf

Formula	C₆H₃Cl₃
MW	181.45
InChIKey	RELMFMZEBKVZJC-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	1.26647
PM7_Total_Energy_ev	-1577.94441
PM7_Electronic_Energy_ev	-6530.25474
PM7_Dipole_Debye	3.24817
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	173.15
PM7_COSMO_Volue_cubic_ang	174.64
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-5.558
PM7_Electronigativity_ev	5.558
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	3.3687419847328246
OPENEYE_Name	1,2,3-trichlorobenzene
SMILES	c1cc(c(c(c1)Cl)Cl)Cl
Canonical_SMILES	Clc1c(Cl)cccc1Cl
InChI	1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChI_3D	1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/rA:12nCCCCCCClClClHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;
Duplicates	ChEBI35289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35289.sdf