CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34246 (10798)

Formula C₁₂H₈Cl₂

MW 223.1

InChIKey KKQWHYGECTYFIA-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 27.81185

PM7_Total_Energy_ev -2115.42455

PM7_Electronic_Energy_ev -11791.62659

PM7_Dipole_Debye 0.57981

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 232.84

PM7_COSMO_Volue_cubic_ang 250.13

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.975107323649169

OPENEYE_Name 1,4-dichloro-2-phenyl-benzene

SMILES c1ccc(cc1)c2cc(ccc2Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)c1ccccc1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8s9;s6d8;s7d10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,5.0155,0;.8631,4.5155,0;-.872,3.5104,0;0,2.0104,0;0,3.0104,0;-.8721,4.5105,0;.872,3.5104,0;-1.7396,5.0079,0;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;-.0111,5.5155,0;1.2946,4.7681,0;-1.3046,3.2598,0;

Duplicates ChEBI34246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34246.sdf

Formula	C₁₂H₈Cl₂
MW	223.1
InChIKey	KKQWHYGECTYFIA-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	27.81185
PM7_Total_Energy_ev	-2115.42455
PM7_Electronic_Energy_ev	-11791.62659
PM7_Dipole_Debye	0.57981
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	232.84
PM7_COSMO_Volue_cubic_ang	250.13
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.975107323649169
OPENEYE_Name	1,4-dichloro-2-phenyl-benzene
SMILES	c1ccc(cc1)c2cc(ccc2Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1ccccc1)Cl
InChI	1/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14/E:(2,3)(4,5)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8s9;s6d8;s7d10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,5.0155,0;.8631,4.5155,0;-.872,3.5104,0;0,2.0104,0;0,3.0104,0;-.8721,4.5105,0;.872,3.5104,0;-1.7396,5.0079,0;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;-.0111,5.5155,0;1.2946,4.7681,0;-1.3046,3.2598,0;
Duplicates	ChEBI34246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34246.sdf