CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189438 (2531510)

Formula C₂₂H₁₄ClF₄N₃O₃

MW 479.82

InChIKey HQYDIXGOMHKCKO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 6.5313

PSA 91.15

MR 112.448

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.53176

PM7_Total_Energy_ev -6463.58008

PM7_Electronic_Energy_ev -49777.57315

PM7_Dipole_Debye 5.44478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 414.07

PM7_COSMO_Volue_cubic_ang 493.74

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.3589713016169984

OPENEYE_Name 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)isoxazol-4-yl]methylamino]-2-fluoro-benzoic acid

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)CNc4ccc(c(c4)F)C(=O)O)C(F)(F)F

Canonical_SMILES OC(=O)c1ccc(cc1F)NCc1c(noc1c1cc[nH]c1)c1c(Cl)cccc1C(F)(F)F

InChI 1/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32)/f/h31H

InChI_3D 1S/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32)

AuxInfo 1/1/N:1,3,5,4,2,6,8,7,9,21,10,15,12,14,13,17,16,11,18,19,20,22,33,29,30,31,32,24,25,23,26,28,27/E:(25,26,27)(31,32)/F:1,3,5,4,2,6,8,7,9,21,10,15,12,14,13,17,16,11,18,19,20,22,33,29,30,31,32,24,25,23,28,26,27/E:(25,26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;;s6d9;;s2;s3d11;;s4d7;s7d12;d5s11;s11s14;s10d14;s12;s14;s13;d18;s8s9;s15s21;d20;s19s23;s20;s16;s22;s22;s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s24;s25;s28;/rC:2.0829,-6.1045,0;-2.6127,-.2778,0;2.9474,-5.6019,0;-1.8744,-.9524,0;1.2123,-5.602,0;;-3.0411,-2.2367,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.0796,-4.0994,0;-3.57,-.5842,0;2.9502,-4.6019,0;1.2753,-1.7594,0;-2.0838,-1.9302,0;-3.7891,-1.5652,0;1.2062,-4.5969,0;2.0846,-2.3494,0;1.5883,-.8097,0;-4.3083,.0903,0;-.3906,-2.2953,0;3.8169,-4.103,0;2.8972,-1.7639,0;.5008,1.5426,0;-1.3426,-2.6015,0;-5.2616,-.2117,0;2.5887,-.8079,0;-4.0932,1.0669,0;-4.7415,-1.8701,0;3.318,-3.2363,0;4.3157,-4.9697,0;4.6836,-3.6042,0;.3402,-4.097,0;2.0837,-6.6045,0;-2.5059,.2107,0;3.3805,-5.8518,0;-1.3982,-.7999,0;.7801,-5.8534,0;-.2944,-.4041,0;-3.1458,-2.7256,0;-.7821,1.1061,0;1.789,1.1056,0;-.2375,-2.7713,0;-.5438,-1.8193,0;.5,2.0426,0;-1.448,-3.0903,0;-4.4623,1.4042,0;

Duplicates CHEMBL5189438

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189438.sdf

Formula	C₂₂H₁₄ClF₄N₃O₃
MW	479.82
InChIKey	HQYDIXGOMHKCKO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	6.5313
PSA	91.15
MR	112.448
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.53176
PM7_Total_Energy_ev	-6463.58008
PM7_Electronic_Energy_ev	-49777.57315
PM7_Dipole_Debye	5.44478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	414.07
PM7_COSMO_Volue_cubic_ang	493.74
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.3589713016169984
OPENEYE_Name	4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)isoxazol-4-yl]methylamino]-2-fluoro-benzoic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)CNc4ccc(c(c4)F)C(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc(cc1F)NCc1c(noc1c1cc[nH]c1)c1c(Cl)cccc1C(F)(F)F
InChI	1/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32)/f/h31H
InChI_3D	1S/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32)
AuxInfo	1/1/N:1,3,5,4,2,6,8,7,9,21,10,15,12,14,13,17,16,11,18,19,20,22,33,29,30,31,32,24,25,23,26,28,27/E:(25,26,27)(31,32)/F:1,3,5,4,2,6,8,7,9,21,10,15,12,14,13,17,16,11,18,19,20,22,33,29,30,31,32,24,25,23,28,26,27/E:(25,26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;;s6d9;;s2;s3d11;;s4d7;s7d12;d5s11;s11s14;s10d14;s12;s14;s13;d18;s8s9;s15s21;d20;s19s23;s20;s16;s22;s22;s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s24;s25;s28;/rC:2.0829,-6.1045,0;-2.6127,-.2778,0;2.9474,-5.6019,0;-1.8744,-.9524,0;1.2123,-5.602,0;;-3.0411,-2.2367,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.0796,-4.0994,0;-3.57,-.5842,0;2.9502,-4.6019,0;1.2753,-1.7594,0;-2.0838,-1.9302,0;-3.7891,-1.5652,0;1.2062,-4.5969,0;2.0846,-2.3494,0;1.5883,-.8097,0;-4.3083,.0903,0;-.3906,-2.2953,0;3.8169,-4.103,0;2.8972,-1.7639,0;.5008,1.5426,0;-1.3426,-2.6015,0;-5.2616,-.2117,0;2.5887,-.8079,0;-4.0932,1.0669,0;-4.7415,-1.8701,0;3.318,-3.2363,0;4.3157,-4.9697,0;4.6836,-3.6042,0;.3402,-4.097,0;2.0837,-6.6045,0;-2.5059,.2107,0;3.3805,-5.8518,0;-1.3982,-.7999,0;.7801,-5.8534,0;-.2944,-.4041,0;-3.1458,-2.7256,0;-.7821,1.1061,0;1.789,1.1056,0;-.2375,-2.7713,0;-.5438,-1.8193,0;.5,2.0426,0;-1.448,-3.0903,0;-4.4623,1.4042,0;
Duplicates	CHEMBL5189438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189438.sdf