CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34222 (10775)

Formula C₁₂H₇Cl₃

MW 257.55

InChIKey IUYHQGMDSZOPDZ-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 23.97729

PM7_Total_Energy_ev -2368.73329

PM7_Electronic_Energy_ev -13362.94613

PM7_Dipole_Debye 3.66906

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 247.12

PM7_COSMO_Volue_cubic_ang 271

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 3.2923719001432823

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

SMILES c1ccc(cc1)c2ccc(c(c2Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1Cl)Cl)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClClHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6s8;s7;d9;d10s11;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;-.8653,3.5117,0;-.8697,4.5117,0;0,2.0104,0;0,3.0104,0;.0001,5.0156,0;.8698,3.5143,0;.8743,4.5194,0;-.0043,6.0155,0;1.7351,3.013,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-1.3034,4.7604,0;

Duplicates ChEBI34222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34222.sdf

Formula	C₁₂H₇Cl₃
MW	257.55
InChIKey	IUYHQGMDSZOPDZ-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	23.97729
PM7_Total_Energy_ev	-2368.73329
PM7_Electronic_Energy_ev	-13362.94613
PM7_Dipole_Debye	3.66906
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	247.12
PM7_COSMO_Volue_cubic_ang	271
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	3.2923719001432823
OPENEYE_Name	1,2,3-trichloro-4-phenyl-benzene
SMILES	c1ccc(cc1)c2ccc(c(c2Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1Cl)Cl)c1ccccc1
InChI	1/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H
InChI_3D	1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClClHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6s8;s7;d9;d10s11;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;-.8653,3.5117,0;-.8697,4.5117,0;0,2.0104,0;0,3.0104,0;.0001,5.0156,0;.8698,3.5143,0;.8743,4.5194,0;-.0043,6.0155,0;1.7351,3.013,0;1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-1.3034,4.7604,0;
Duplicates	ChEBI34222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34222.sdf