CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186439 (2528291)

Formula C₁₉H₁₁Cl₂F₃N₂O₂

MW 427.21

InChIKey PKBZYAXCWUIQNX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 6.589

PSA 62.22

MR 101.198

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.28313

PM7_Total_Energy_ev -5376.17277

PM7_Electronic_Energy_ev -36538.05287

PM7_Dipole_Debye 4.26329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 383.88

PM7_COSMO_Volue_cubic_ang 435.42

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.681221291542826

OPENEYE_Name 2-[2,6-dichloro-4-[2-(trifluoromethyl)-4-pyridyl]anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2Cl)c3ccnc(c3)C(F)(F)F)Cl

Canonical_SMILES Clc1cc(cc(c1Nc1ccccc1C(=O)O)Cl)c1ccnc(c1)C(F)(F)F

InChI 1/C19H11Cl2F3N2O2/c20-13-7-11(10-5-6-25-16(9-10)19(22,23)24)8-14(21)17(13)26-15-4-2-1-3-12(15)18(27)28/h1-9,26H,(H,27,28)/f/h27H

InChI_3D 1S/C19H11Cl2F3N2O2/c20-13-7-11(10-5-6-25-16(9-10)19(22,23)24)8-14(21)17(13)26-15-4-2-1-3-12(15)18(27)28/h1-9,26H,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,15,16,13,17,14,18,19,27,28,24,25,26,20,21,22,23/E:(7,8)(13,14)(20,21)(22,23,24)(27,28)/F:1,2,3,4,5,9,6,7,8,10,11,12,15,16,13,17,14,18,19,27,28,24,25,26,20,21,23,22/E:(7,8)(13,14)(20,21)(22,23,24)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOFFFClClHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s5d8;d6s7s10;d3;d4s12;;s6d14;d7s14;s8;s12;s17;s9d17;s13s14;d18;s18;s19;s19;s19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s23;/rC:-3.2691,-5.871,0;-3.2676,-4.871,0;-2.4068,-6.3773,0;-2.3949,-4.3722,0;-.8675,.4975,0;-.8653,-1.5013,0;.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;-1.534,-5.8786,0;-1.5237,-4.8735,0;.0001,-3.0052,0;-.8697,-2.5013,0;.8743,-2.509,0;.8675,1.5027,0;-.6717,-6.3849,0;1.735,2.0001,0;0,2.0104,0;-.0043,-4.0051,0;-.679,-7.3849,0;.198,-5.8913,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-3.7032,-6.1191,0;-3.6999,-4.6197,0;-2.4097,-6.8773,0;-2.3942,-3.8722,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;.4276,-4.2571,0;.6291,-6.1445,0;

Duplicates CHEMBL5186439

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186439.sdf

Formula	C₁₉H₁₁Cl₂F₃N₂O₂
MW	427.21
InChIKey	PKBZYAXCWUIQNX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	6.589
PSA	62.22
MR	101.198
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.28313
PM7_Total_Energy_ev	-5376.17277
PM7_Electronic_Energy_ev	-36538.05287
PM7_Dipole_Debye	4.26329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	383.88
PM7_COSMO_Volue_cubic_ang	435.42
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.681221291542826
OPENEYE_Name	2-[2,6-dichloro-4-[2-(trifluoromethyl)-4-pyridyl]anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2Cl)c3ccnc(c3)C(F)(F)F)Cl
Canonical_SMILES	Clc1cc(cc(c1Nc1ccccc1C(=O)O)Cl)c1ccnc(c1)C(F)(F)F
InChI	1/C19H11Cl2F3N2O2/c20-13-7-11(10-5-6-25-16(9-10)19(22,23)24)8-14(21)17(13)26-15-4-2-1-3-12(15)18(27)28/h1-9,26H,(H,27,28)/f/h27H
InChI_3D	1S/C19H11Cl2F3N2O2/c20-13-7-11(10-5-6-25-16(9-10)19(22,23)24)8-14(21)17(13)26-15-4-2-1-3-12(15)18(27)28/h1-9,26H,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,15,16,13,17,14,18,19,27,28,24,25,26,20,21,22,23/E:(7,8)(13,14)(20,21)(22,23,24)(27,28)/F:1,2,3,4,5,9,6,7,8,10,11,12,15,16,13,17,14,18,19,27,28,24,25,26,20,21,23,22/E:(7,8)(13,14)(20,21)(22,23,24)/rA:39nCCCCCCCCCCCCCCCCCCCNNOOFFFClClHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s5d8;d6s7s10;d3;d4s12;;s6d14;d7s14;s8;s12;s17;s9d17;s13s14;d18;s18;s19;s19;s19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s23;/rC:-3.2691,-5.871,0;-3.2676,-4.871,0;-2.4068,-6.3773,0;-2.3949,-4.3722,0;-.8675,.4975,0;-.8653,-1.5013,0;.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;-1.534,-5.8786,0;-1.5237,-4.8735,0;.0001,-3.0052,0;-.8697,-2.5013,0;.8743,-2.509,0;.8675,1.5027,0;-.6717,-6.3849,0;1.735,2.0001,0;0,2.0104,0;-.0043,-4.0051,0;-.679,-7.3849,0;.198,-5.8913,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-3.7032,-6.1191,0;-3.6999,-4.6197,0;-2.4097,-6.8773,0;-2.3942,-3.8722,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;.4276,-4.2571,0;.6291,-6.1445,0;
Duplicates	CHEMBL5186439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186439.sdf