CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190372 (2532582)

Formula C₁₉H₁₆Cl₂N₂O₄

MW 407.25

InChIKey QAEGYSVEDHGZAJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.7886

PSA 84.59

MR 104.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.11686

PM7_Total_Energy_ev -4635.38172

PM7_Electronic_Energy_ev -35350.62376

PM7_Dipole_Debye 3.2931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 383.63

PM7_COSMO_Volue_cubic_ang 441.89

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.0620993726555428

OPENEYE_Name 2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]-6-methoxy-benzoic acid

SMILES c1cc(c(c(c1)OC)C(=O)O)Nc2c(cc(cc2Cl)c3c(noc3C)C)Cl

Canonical_SMILES COc1cccc(c1C(=O)O)Nc1c(Cl)cc(cc1Cl)c1c(C)noc1C

InChI 1/C19H16Cl2N2O4/c1-9-16(10(2)27-23-9)11-7-12(20)18(13(21)8-11)22-14-5-4-6-15(26-3)17(14)19(24)25/h4-8,22H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H16Cl2N2O4/c1-9-16(10(2)27-23-9)11-7-12(20)18(13(21)8-11)22-14-5-4-6-15(26-3)17(14)19(24)25/h4-8,22H,1-3H3,(H,24,25)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,14,15,6,12,13,9,11,7,8,10,16,26,27,21,20,22,24,25,23/E:(7,8)(12,13)(20,21)(24,25)/F:17,18,19,1,2,3,4,5,14,15,6,12,13,9,11,7,8,10,16,26,27,21,20,24,22,25,23/E:(7,8)(12,13)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s6;;s2d8;;d3s8;s4d10;d5s10;s7;d7;s8;s14;s15;;d14;s9s10;d16;s15s20;s16;s11s19;s12;s13;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s24;/rC:-.23,-5.8496,0;-.6435,-4.9391,0;-.8171,-6.6655,0;-.1846,-1.7229,0;-1.5886,-.7033,0;-.5888,-.8082,0;;-2.2254,-5.6521,0;-1.6382,-4.8362,0;-1.7697,-2.4288,0;-1.8178,-6.5709,0;-.77,-2.5338,0;-2.184,-1.5131,0;1.0015,0,0;-.3065,.9518,0;-3.2201,-5.5491,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.991,-8.2942,0;1.3133,.9518,0;-2.355,-3.2397,0;-3.6282,-4.6362,0;.5008,1.5426,0;-3.8066,-6.3591,0;-2.4019,-7.3825,0;-.3618,-3.4467,0;-3.1786,-1.4087,0;.2676,-5.8989,0;-.3515,-4.5332,0;-.6103,-7.1207,0;.3126,-1.7751,0;-1.7906,-.246,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.5352,-8.0888,0;-2.4469,-8.4997,0;-1.7856,-8.7501,0;-2.8524,-3.1889,0;-4.3039,-6.3076,0;

Duplicates CHEMBL5190372

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190372.sdf

Formula	C₁₉H₁₆Cl₂N₂O₄
MW	407.25
InChIKey	QAEGYSVEDHGZAJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.7886
PSA	84.59
MR	104.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.11686
PM7_Total_Energy_ev	-4635.38172
PM7_Electronic_Energy_ev	-35350.62376
PM7_Dipole_Debye	3.2931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	383.63
PM7_COSMO_Volue_cubic_ang	441.89
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.0620993726555428
OPENEYE_Name	2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]-6-methoxy-benzoic acid
SMILES	c1cc(c(c(c1)OC)C(=O)O)Nc2c(cc(cc2Cl)c3c(noc3C)C)Cl
Canonical_SMILES	COc1cccc(c1C(=O)O)Nc1c(Cl)cc(cc1Cl)c1c(C)noc1C
InChI	1/C19H16Cl2N2O4/c1-9-16(10(2)27-23-9)11-7-12(20)18(13(21)8-11)22-14-5-4-6-15(26-3)17(14)19(24)25/h4-8,22H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H16Cl2N2O4/c1-9-16(10(2)27-23-9)11-7-12(20)18(13(21)8-11)22-14-5-4-6-15(26-3)17(14)19(24)25/h4-8,22H,1-3H3,(H,24,25)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,14,15,6,12,13,9,11,7,8,10,16,26,27,21,20,22,24,25,23/E:(7,8)(12,13)(20,21)(24,25)/F:17,18,19,1,2,3,4,5,14,15,6,12,13,9,11,7,8,10,16,26,27,21,20,24,22,25,23/E:(7,8)(12,13)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s6;;s2d8;;d3s8;s4d10;d5s10;s7;d7;s8;s14;s15;;d14;s9s10;d16;s15s20;s16;s11s19;s12;s13;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s24;/rC:-.23,-5.8496,0;-.6435,-4.9391,0;-.8171,-6.6655,0;-.1846,-1.7229,0;-1.5886,-.7033,0;-.5888,-.8082,0;;-2.2254,-5.6521,0;-1.6382,-4.8362,0;-1.7697,-2.4288,0;-1.8178,-6.5709,0;-.77,-2.5338,0;-2.184,-1.5131,0;1.0015,0,0;-.3065,.9518,0;-3.2201,-5.5491,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.991,-8.2942,0;1.3133,.9518,0;-2.355,-3.2397,0;-3.6282,-4.6362,0;.5008,1.5426,0;-3.8066,-6.3591,0;-2.4019,-7.3825,0;-.3618,-3.4467,0;-3.1786,-1.4087,0;.2676,-5.8989,0;-.3515,-4.5332,0;-.6103,-7.1207,0;.3126,-1.7751,0;-1.7906,-.246,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.5352,-8.0888,0;-2.4469,-8.4997,0;-1.7856,-8.7501,0;-2.8524,-3.1889,0;-4.3039,-6.3076,0;
Duplicates	CHEMBL5190372
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190372.sdf