CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34317 (10854)

Formula C₁₂H₅Cl₅

MW 326.44

InChIKey REHONNLQRWTIFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 1

XLogP3 0

XLogP 6.9

logP 6.6206

PSA 0

MR 76.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.63432

PM7_Total_Energy_ev -2875.65875

PM7_Electronic_Energy_ev -16278.11435

PM7_Dipole_Debye 1.66855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 288.37

PM7_COSMO_Volue_cubic_ang 312.73

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -5.71

PM7_Electronigativity_ev 5.71

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 3.861215063950734

OPENEYE_Name 1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene

SMILES c1cc(c(cc1c2cc(c(c(c2)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl

InChI 1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

InChI_3D 1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(4,5)(10,11)(15,16)/rA:22nCCCCCCCCCCCCClClClClClHHHHH/rB:d1;;;;s1d3;d4s5s6;s2;s3d8;s4;d5;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5981,.4975,0;1.7284,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;-.8675,1.5027,0;0,2.0104,0;3.4679,-.0063,0;2.5982,-1.5076,0;3.4724,-1.0115,0;-1.735,2.0001,0;0,3.0104,0;4.3332,.495,0;2.5938,-2.5076,0;4.3377,-1.5127,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5981,.9975,0;1.2947,-1.2525,0;

Duplicates ChEBI34317

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34317.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34317.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34317.sdf

Formula	C₁₂H₅Cl₅
MW	326.44
InChIKey	REHONNLQRWTIFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	1
XLogP3	0
XLogP	6.9
logP	6.6206
PSA	0
MR	76.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.63432
PM7_Total_Energy_ev	-2875.65875
PM7_Electronic_Energy_ev	-16278.11435
PM7_Dipole_Debye	1.66855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	288.37
PM7_COSMO_Volue_cubic_ang	312.73
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-5.71
PM7_Electronigativity_ev	5.71
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	3.861215063950734
OPENEYE_Name	1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
SMILES	c1cc(c(cc1c2cc(c(c(c2)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl
InChI	1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
InChI_3D	1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(4,5)(10,11)(15,16)/rA:22nCCCCCCCCCCCCClClClClClHHHHH/rB:d1;;;;s1d3;d4s5s6;s2;s3d8;s4;d5;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5981,.4975,0;1.7284,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;-.8675,1.5027,0;0,2.0104,0;3.4679,-.0063,0;2.5982,-1.5076,0;3.4724,-1.0115,0;-1.735,2.0001,0;0,3.0104,0;4.3332,.495,0;2.5938,-2.5076,0;4.3377,-1.5127,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5981,.9975,0;1.2947,-1.2525,0;
Duplicates	ChEBI34317
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34317.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34317.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34317.sdf