CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34232 (10786)

Formula C₁₂H₈Cl₂

MW 223.1

InChIKey UFNIBRDIUNVOMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

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 5.05

logP 4.6604

PSA 0

MR 61.898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.83514

PM7_Total_Energy_ev -2115.47077

PM7_Electronic_Energy_ev -11740.8971

PM7_Dipole_Debye 3.39513

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 232.69

PM7_COSMO_Volue_cubic_ang 249.95

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 2.7839058079725674

OPENEYE_Name 1-chloro-2-(4-chlorophenyl)benzene

SMILES c1ccc(c(c1)c2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1ccccc1Cl

InChI 1/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H

InChI_3D 1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14/E:(5,6)(7,8)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;s7d8;d6s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;-.8675,1.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;4.3465,3.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;-1.3012,1.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;

Duplicates ChEBI34232

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34232.sdf

Formula	C₁₂H₈Cl₂
MW	223.1
InChIKey	UFNIBRDIUNVOMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
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	5.05
logP	4.6604
PSA	0
MR	61.898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.83514
PM7_Total_Energy_ev	-2115.47077
PM7_Electronic_Energy_ev	-11740.8971
PM7_Dipole_Debye	3.39513
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	232.69
PM7_COSMO_Volue_cubic_ang	249.95
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	2.7839058079725674
OPENEYE_Name	1-chloro-2-(4-chlorophenyl)benzene
SMILES	c1ccc(c(c1)c2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccccc1Cl
InChI	1/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H
InChI_3D	1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14/E:(5,6)(7,8)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;s7d8;d6s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;-.8675,1.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;4.3465,3.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;-1.3012,1.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;
Duplicates	ChEBI34232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34232.sdf