CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34249 (10801)

Formula C₁₂H₈Cl₂

MW 223.1

InChIKey IYZWUWBAFUBNCH-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 27.15033

PM7_Total_Energy_ev -2115.4339

PM7_Electronic_Energy_ev -11982.78768

PM7_Dipole_Debye 1.22666

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 227.45

PM7_COSMO_Volue_cubic_ang 251.59

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.95319027100271

OPENEYE_Name 1,3-dichloro-2-phenyl-benzene

SMILES c1ccc(cc1)c2c(cccc2Cl)Cl

Canonical_SMILES Clc1cccc(c1c1ccccc1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14/E:(2,3)(5,6)(7,8)(10,11)(13,14)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s9;s7d10;d8s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,4.5105,0;.8631,4.5155,0;0,2.0104,0;0,3.0104,0;-.872,3.5104,0;.872,3.5104,0;-1.7373,3.0091,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,4.7592,0;1.2946,4.7681,0;

Duplicates ChEBI34249

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34249.sdf

Formula	C₁₂H₈Cl₂
MW	223.1
InChIKey	IYZWUWBAFUBNCH-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	27.15033
PM7_Total_Energy_ev	-2115.4339
PM7_Electronic_Energy_ev	-11982.78768
PM7_Dipole_Debye	1.22666
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	227.45
PM7_COSMO_Volue_cubic_ang	251.59
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.95319027100271
OPENEYE_Name	1,3-dichloro-2-phenyl-benzene
SMILES	c1ccc(cc1)c2c(cccc2Cl)Cl
Canonical_SMILES	Clc1cccc(c1c1ccccc1)Cl
InChI	1/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H
InChI_3D	1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14/E:(2,3)(5,6)(7,8)(10,11)(13,14)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s9;s7d10;d8s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,4.5105,0;.8631,4.5155,0;0,2.0104,0;0,3.0104,0;-.872,3.5104,0;.872,3.5104,0;-1.7373,3.0091,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,4.7592,0;1.2946,4.7681,0;
Duplicates	ChEBI34249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34249.sdf