CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39413 (12749)

Formula C₁₄H₁₀Cl₂O₃

MW 297.14

InChIKey LXFMMUDXRIMBHN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.3139

PSA 57.53

MR 73.5386

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.04384

PM7_Total_Energy_ev -3273.9703

PM7_Electronic_Energy_ev -20737.70662

PM7_Dipole_Debye 2.42361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 285.38

PM7_COSMO_Volue_cubic_ang 317.83

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 3.088132775644542

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

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

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

InChI 1/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)/f/h17H

InChI_3D 1S/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,16,15,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/rA:29nCCCCCCCCCCCCCCOOOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;d13;s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/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;-1,-1.75,0;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;2,-.884,0;-1.25,-2.183,0;

Duplicates ChEBI39413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39413.sdf

Formula	C₁₄H₁₀Cl₂O₃
MW	297.14
InChIKey	LXFMMUDXRIMBHN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.3139
PSA	57.53
MR	73.5386
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.04384
PM7_Total_Energy_ev	-3273.9703
PM7_Electronic_Energy_ev	-20737.70662
PM7_Dipole_Debye	2.42361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	285.38
PM7_COSMO_Volue_cubic_ang	317.83
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	3.088132775644542
OPENEYE_Name	2,2-bis(4-chlorophenyl)-2-hydroxy-acetic acid
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)(C(=O)O)O)Cl
Canonical_SMILES	OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
InChI	1/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)/f/h17H
InChI_3D	1S/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,15,16,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,16,15,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)/rA:29nCCCCCCCCCCCCCCOOOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;d13;s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/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;-1,-1.75,0;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;2,-.884,0;-1.25,-2.183,0;
Duplicates	ChEBI39413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39413.sdf