CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI223404 (108685)

Formula C₁₅H₁₃Cl₂NO₄

MW 342.18

InChIKey YALZBLAHGKGDMB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.1513

PSA 78.79

MR 86.0655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.69587

PM7_Total_Energy_ev -3918.77173

PM7_Electronic_Energy_ev -27064.63652

PM7_Dipole_Debye 1.19612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 314.8

PM7_COSMO_Volue_cubic_ang 362.38

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.6313907786079436

OPENEYE_Name 2-[2-(2,6-dichloro-3-hydroxy-4-methoxy-anilino)phenyl]acetic acid

SMILES c1ccc(c(c1)CC(=O)O)Nc2c(cc(c(c2Cl)O)OC)Cl

Canonical_SMILES COc1cc(Cl)c(c(c1O)Cl)Nc1ccccc1CC(=O)O

InChI 1/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)

AuxInfo 1/1/N:14,1,2,3,4,15,5,6,11,7,9,13,12,8,10,21,22,16,17,19,18,20/E:(19,20)/F:14,1,2,3,4,15,5,6,11,7,9,13,12,8,10,21,22,16,19,17,18,20/rA:35nCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d5;s9;s5d8;s8d10;;;s6s13;s7s8;d13;s10;s13;s9s14;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-1.738,5.7604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;-4.339,5.2476,0;1.735,2.0001,0;0,3.7604,0;3.467,1.995,0;-1.7439,6.7604,0;2.6054,3.4976,0;-3.4752,5.7514,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-4.0871,4.8157,0;-4.5909,5.6795,0;-4.7709,4.9957,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;-2.1783,7.0078,0;3.0392,3.7463,0;

Duplicates ChEBI223404

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223404.sdf

Formula	C₁₅H₁₃Cl₂NO₄
MW	342.18
InChIKey	YALZBLAHGKGDMB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.1513
PSA	78.79
MR	86.0655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.69587
PM7_Total_Energy_ev	-3918.77173
PM7_Electronic_Energy_ev	-27064.63652
PM7_Dipole_Debye	1.19612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	314.8
PM7_COSMO_Volue_cubic_ang	362.38
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.6313907786079436
OPENEYE_Name	2-[2-(2,6-dichloro-3-hydroxy-4-methoxy-anilino)phenyl]acetic acid
SMILES	c1ccc(c(c1)CC(=O)O)Nc2c(cc(c(c2Cl)O)OC)Cl
Canonical_SMILES	COc1cc(Cl)c(c(c1O)Cl)Nc1ccccc1CC(=O)O
InChI	1/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)
AuxInfo	1/1/N:14,1,2,3,4,15,5,6,11,7,9,13,12,8,10,21,22,16,17,19,18,20/E:(19,20)/F:14,1,2,3,4,15,5,6,11,7,9,13,12,8,10,21,22,16,19,17,18,20/rA:35nCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d5;s9;s5d8;s8d10;;;s6s13;s7s8;d13;s10;s13;s9s14;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-1.738,5.7604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;-4.339,5.2476,0;1.735,2.0001,0;0,3.7604,0;3.467,1.995,0;-1.7439,6.7604,0;2.6054,3.4976,0;-3.4752,5.7514,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-4.0871,4.8157,0;-4.5909,5.6795,0;-4.7709,4.9957,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;-2.1783,7.0078,0;3.0392,3.7463,0;
Duplicates	ChEBI223404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000223250-0000223499/ChEBI223404.sdf