CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192876 (2535322)

Formula C₂₂H₁₆F₄N₄O₃

MW 460.39

InChIKey TXPCHBYBTCBALO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.9356

PSA 81.91

MR 111.031

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.65566

PM7_Total_Energy_ev -6410.16302

PM7_Electronic_Energy_ev -50121.76039

PM7_Dipole_Debye 2.88139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 408.78

PM7_COSMO_Volue_cubic_ang 496.09

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.642426206722264

OPENEYE_Name 3-[4-(3-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

SMILES c1cc(cc(c1)F)c2ccc(cc2)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Fc1cccc(c1)c1ccc(cc1)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C22H16F4N4O3/c1-29-18(27-28-21(29)32)12-30-10-9-17(22(24,25)26)19(20(30)31)33-16-7-5-13(6-8-16)14-3-2-4-15(23)11-14/h2-11H,12H2,1H3,(H,28,32)/f/h28H

InChI_3D 1S/C22H16F4N4O3/c1-29-18(27-28-21(29)32)12-30-10-9-17(22(24,25)26)19(20(30)31)33-16-7-5-13(6-8-16)14-3-2-4-15(23)11-14/h2-11H,12H2,1H3,(H,28,32)

AuxInfo 1/1/N:20,1,2,7,3,4,5,6,13,14,8,21,9,10,12,11,15,18,16,17,19,22,30,31,32,33,23,24,26,25,27,28,29/E:(5,6)(7,8)(24,25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s11s16;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s20;s20;s20;s21;s21;s24;/rC:7.5939,2.3654,0;6.7249,1.8704,0;4.1283,2.3755,0;4.9936,.8717,0;3.257,1.8742,0;4.1223,.3704,0;7.5968,3.3706,0;5.8618,3.3757,0;4.9921,1.8717,0;5.8589,2.3705,0;3.2496,.869,0;6.7308,3.8808,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;6.7337,4.8808,0;1,-1,0;-1,-1,0;0,-2,0;8.0258,2.1135,0;6.7235,1.3704,0;4.1297,2.8755,0;5.4266,.6217,0;2.8251,2.1261,0;4.1231,-.1296,0;8.0313,3.6181,0;5.4288,3.6256,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5192876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192876.sdf

Formula	C₂₂H₁₆F₄N₄O₃
MW	460.39
InChIKey	TXPCHBYBTCBALO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.9356
PSA	81.91
MR	111.031
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.65566
PM7_Total_Energy_ev	-6410.16302
PM7_Electronic_Energy_ev	-50121.76039
PM7_Dipole_Debye	2.88139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	408.78
PM7_COSMO_Volue_cubic_ang	496.09
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.642426206722264
OPENEYE_Name	3-[4-(3-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(cc(c1)F)c2ccc(cc2)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Fc1cccc(c1)c1ccc(cc1)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C22H16F4N4O3/c1-29-18(27-28-21(29)32)12-30-10-9-17(22(24,25)26)19(20(30)31)33-16-7-5-13(6-8-16)14-3-2-4-15(23)11-14/h2-11H,12H2,1H3,(H,28,32)/f/h28H
InChI_3D	1S/C22H16F4N4O3/c1-29-18(27-28-21(29)32)12-30-10-9-17(22(24,25)26)19(20(30)31)33-16-7-5-13(6-8-16)14-3-2-4-15(23)11-14/h2-11H,12H2,1H3,(H,28,32)
AuxInfo	1/1/N:20,1,2,7,3,4,5,6,13,14,8,21,9,10,12,11,15,18,16,17,19,22,30,31,32,33,23,24,26,25,27,28,29/E:(5,6)(7,8)(24,25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s11s16;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s20;s20;s20;s21;s21;s24;/rC:7.5939,2.3654,0;6.7249,1.8704,0;4.1283,2.3755,0;4.9936,.8717,0;3.257,1.8742,0;4.1223,.3704,0;7.5968,3.3706,0;5.8618,3.3757,0;4.9921,1.8717,0;5.8589,2.3705,0;3.2496,.869,0;6.7308,3.8808,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;6.7337,4.8808,0;1,-1,0;-1,-1,0;0,-2,0;8.0258,2.1135,0;6.7235,1.3704,0;4.1297,2.8755,0;5.4266,.6217,0;2.8251,2.1261,0;4.1231,-.1296,0;8.0313,3.6181,0;5.4288,3.6256,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5192876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192876.sdf