CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34225 (10778)

Formula C₁₂H₇Cl₃

MW 257.55

InChIKey LVROLHVSYNLFBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

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 5.67

logP 5.3138

PSA 0

MR 66.908

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.40286

PM7_Total_Energy_ev -2368.8237

PM7_Electronic_Energy_ev -13534.78568

PM7_Dipole_Debye 1.36299

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 244.03

PM7_COSMO_Volue_cubic_ang 274

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 3.272674537815126

OPENEYE_Name 1,2,4-trichloro-3-phenyl-benzene

SMILES c1ccc(cc1)c2c(ccc(c2Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1c1ccccc1)Cl)Cl

InChI 1/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H

InChI_3D 1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClClHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s8;s6d9;s7;s9d11;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,4.5105,0;-.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.872,3.5104,0;.8631,4.5155,0;.872,3.5104,0;-1.7373,3.0091,0;1.7261,5.0206,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,4.7592,0;-.0111,5.5155,0;

Duplicates ChEBI34225

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34225.sdf

Formula	C₁₂H₇Cl₃
MW	257.55
InChIKey	LVROLHVSYNLFBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
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	5.67
logP	5.3138
PSA	0
MR	66.908
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.40286
PM7_Total_Energy_ev	-2368.8237
PM7_Electronic_Energy_ev	-13534.78568
PM7_Dipole_Debye	1.36299
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	244.03
PM7_COSMO_Volue_cubic_ang	274
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	3.272674537815126
OPENEYE_Name	1,2,4-trichloro-3-phenyl-benzene
SMILES	c1ccc(cc1)c2c(ccc(c2Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1c1ccccc1)Cl)Cl
InChI	1/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H
InChI_3D	1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClClHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s8;s6d9;s7;s9d11;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,4.5105,0;-.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.872,3.5104,0;.8631,4.5155,0;.872,3.5104,0;-1.7373,3.0091,0;1.7261,5.0206,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,4.7592,0;-.0111,5.5155,0;
Duplicates	ChEBI34225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34225.sdf