CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34364 (10894)

Formula C₁₂H₈Cl₂

MW 223.1

InChIKey YTBRNEUEFCNVHC-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 27.60844

PM7_Total_Energy_ev -2115.46036

PM7_Electronic_Energy_ev -11485.76172

PM7_Dipole_Debye 0.00073

PM7_Point_Group D2

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 237.42

PM7_COSMO_Volue_cubic_ang 248.03

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 3.079112750749366

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

SMILES c1cc(ccc1c2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1ccc(cc1)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;

Duplicates ChEBI34364

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34364.sdf

Formula	C₁₂H₈Cl₂
MW	223.1
InChIKey	YTBRNEUEFCNVHC-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	27.60844
PM7_Total_Energy_ev	-2115.46036
PM7_Electronic_Energy_ev	-11485.76172
PM7_Dipole_Debye	0.00073
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	237.42
PM7_COSMO_Volue_cubic_ang	248.03
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	3.079112750749366
OPENEYE_Name	1-chloro-4-(4-chlorophenyl)benzene
SMILES	c1cc(ccc1c2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccc(cc1)Cl
InChI	1/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
InChI_3D	1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCCCCCCCCClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;
Duplicates	ChEBI34364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34364.sdf