CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34326 (10863)

Formula C₁₂H₈Cl₂

MW 223.1

InChIKey QHZSDTDMQZPUKC-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 28.65689

PM7_Total_Energy_ev -2115.40443

PM7_Electronic_Energy_ev -11624.76354

PM7_Dipole_Debye 2.45256

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 237.13

PM7_COSMO_Volue_cubic_ang 247.71

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 3.136134022069587

OPENEYE_Name 1,3-dichloro-5-phenyl-benzene

SMILES c1ccc(cc1)c2cc(cc(c2)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(11,12)(13,14)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7s9;s6d8;d7s8;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;.8653,3.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;0,2.0104,0;0,3.0104,0;.8697,4.5117,0;-.8743,4.5194,0;1.7372,5.0092,0;-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;-1.3024,3.2636,0;.0021,5.5156,0;

Duplicates ChEBI34326

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34326.sdf

Formula	C₁₂H₈Cl₂
MW	223.1
InChIKey	QHZSDTDMQZPUKC-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	28.65689
PM7_Total_Energy_ev	-2115.40443
PM7_Electronic_Energy_ev	-11624.76354
PM7_Dipole_Debye	2.45256
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	237.13
PM7_COSMO_Volue_cubic_ang	247.71
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	3.136134022069587
OPENEYE_Name	1,3-dichloro-5-phenyl-benzene
SMILES	c1ccc(cc1)c2cc(cc(c2)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1)c1ccccc1
InChI	1/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(11,12)(13,14)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7s9;s6d8;d7s8;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;.8653,3.5117,0;-.8698,3.5143,0;-.0001,5.0156,0;0,2.0104,0;0,3.0104,0;.8697,4.5117,0;-.8743,4.5194,0;1.7372,5.0092,0;-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;-1.3024,3.2636,0;.0021,5.5156,0;
Duplicates	ChEBI34326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34326.sdf