CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28763 (8392)

Formula C₁₃H₁₀Cl₂

MW 237.13

InChIKey LQGSWLJZAKVBJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

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 5.14

logP 4.5842

PSA 0

MR 65.915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.32755

PM7_Total_Energy_ev -2265.41932

PM7_Electronic_Energy_ev -13048.58797

PM7_Dipole_Debye 2.61662

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 255.04

PM7_COSMO_Volue_cubic_ang 272.38

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.7463682252633865

OPENEYE_Name 1-chloro-4-[(4-chlorophenyl)methyl]benzene

SMILES c1cc(ccc1Cc2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)Cc1ccc(cc1)Cl

InChI 1/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2

InChI_3D 1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:25nCCCCCCCCCCCCCClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI28763

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28763.sdf

Formula	C₁₃H₁₀Cl₂
MW	237.13
InChIKey	LQGSWLJZAKVBJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
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	5.14
logP	4.5842
PSA	0
MR	65.915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.32755
PM7_Total_Energy_ev	-2265.41932
PM7_Electronic_Energy_ev	-13048.58797
PM7_Dipole_Debye	2.61662
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	255.04
PM7_COSMO_Volue_cubic_ang	272.38
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.7463682252633865
OPENEYE_Name	1-chloro-4-[(4-chlorophenyl)methyl]benzene
SMILES	c1cc(ccc1Cc2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Cc1ccc(cc1)Cl
InChI	1/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
InChI_3D	1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:25nCCCCCCCCCCCCCClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;0,3.0104,0;0,-5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI28763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28763.sdf