CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28139 (8053)

Formula C₁₄H₁₀Cl₂O₂

MW 281.14

InChIKey YIOCIFXUGBYCJR-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.2099

PSA 37.3

MR 72.4938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.07183

PM7_Total_Energy_ev -2978.95423

PM7_Electronic_Energy_ev -18291.29167

PM7_Dipole_Debye 2.32756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 281.87

PM7_COSMO_Volue_cubic_ang 308.28

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 3.027682278550312

OPENEYE_Name 2,2-bis(4-chlorophenyl)acetic acid

SMILES c1cc(ccc1C(c2ccc(cc2)Cl)C(=O)O)Cl

Canonical_SMILES OC(=O)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)/f/h17H

InChI_3D 1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,17,18,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,17,18,16,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/rA:28nCCCCCCCCCCCCCCOOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;0,-1.75,0;1.5,-2.616,0;1.5,-.884,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-.5,-1.75,0;2,-.884,0;

Duplicates ChEBI28139

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28139.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28139.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28139.sdf

Formula	C₁₄H₁₀Cl₂O₂
MW	281.14
InChIKey	YIOCIFXUGBYCJR-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.2099
PSA	37.3
MR	72.4938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.07183
PM7_Total_Energy_ev	-2978.95423
PM7_Electronic_Energy_ev	-18291.29167
PM7_Dipole_Debye	2.32756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	281.87
PM7_COSMO_Volue_cubic_ang	308.28
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	3.027682278550312
OPENEYE_Name	2,2-bis(4-chlorophenyl)acetic acid
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)C(=O)O)Cl
Canonical_SMILES	OC(=O)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)/f/h17H
InChI_3D	1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,17,18,15,16/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,17,18,16,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/rA:28nCCCCCCCCCCCCCCOOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;0,-1.75,0;1.5,-2.616,0;1.5,-.884,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-.5,-1.75,0;2,-.884,0;
Duplicates	ChEBI28139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28139.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28139.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28139.sdf