CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193572 (2536079)

Formula C₂₃H₁₉F₃N₄O₃

MW 456.43

InChIKey WTWLXQZDPJELIQ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

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 4.59

logP 4.1049

PSA 81.91

MR 116.039

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.70337

PM7_Total_Energy_ev -6108.10853

PM7_Electronic_Energy_ev -49748.51252

PM7_Dipole_Debye 2.94491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 414.01

PM7_COSMO_Volue_cubic_ang 505.6

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.4619252081165452

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

SMILES c1cc(ccc1c2ccc(cc2)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C

Canonical_SMILES FC(c1ccn(c(=O)c1Oc1ccc(cc1)c1ccc(cc1)C)Cc1n[nH]c(=O)n1C)(F)F

InChI 1/C23H19F3N4O3/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)33-20-18(23(24,25)26)11-12-30(21(20)31)13-19-27-28-22(32)29(19)2/h3-12H,13H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C23H19F3N4O3/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)33-20-18(23(24,25)26)11-12-30(21(20)31)13-19-27-28-22(32)29(19)2/h3-12H,13H2,1-2H3,(H,28,32)

AuxInfo 1/1/N:20,21,5,6,1,2,3,4,7,8,13,14,22,11,9,10,12,15,18,16,17,19,23,31,32,33,24,25,27,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;d13;s13;d15;s16;;;s11;;s18;s15;d18;s19s24;s14s17s22;s18s19s21;d17;d19;s12s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:5.8574,3.3705,0;6.7227,1.8667,0;4.1283,2.3755,0;4.9936,.8717,0;6.7287,3.8718,0;7.594,2.368,0;3.257,1.8742,0;4.1223,.3704,0;5.8589,2.3705,0;4.9921,1.8717,0;7.6014,3.3731,0;3.2496,.869,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;8.4681,3.8719,0;-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;1,-1,0;-1,-1,0;0,-2,0;5.4244,3.6205,0;6.7213,1.3667,0;4.1297,2.8755,0;5.4266,.6217,0;6.7279,4.3718,0;8.0259,2.1161,0;2.8251,2.1261,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;8.2188,4.3053,0;8.7175,3.4385,0;8.9015,4.1213,0;-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 CHEMBL5193572

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193572.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193572.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193572.sdf

Formula	C₂₃H₁₉F₃N₄O₃
MW	456.43
InChIKey	WTWLXQZDPJELIQ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
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	4.59
logP	4.1049
PSA	81.91
MR	116.039
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.70337
PM7_Total_Energy_ev	-6108.10853
PM7_Electronic_Energy_ev	-49748.51252
PM7_Dipole_Debye	2.94491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	414.01
PM7_COSMO_Volue_cubic_ang	505.6
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.4619252081165452
OPENEYE_Name	1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-3-[4-(p-tolyl)phenoxy]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(ccc1c2ccc(cc2)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C
Canonical_SMILES	FC(c1ccn(c(=O)c1Oc1ccc(cc1)c1ccc(cc1)C)Cc1n[nH]c(=O)n1C)(F)F
InChI	1/C23H19F3N4O3/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)33-20-18(23(24,25)26)11-12-30(21(20)31)13-19-27-28-22(32)29(19)2/h3-12H,13H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C23H19F3N4O3/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)33-20-18(23(24,25)26)11-12-30(21(20)31)13-19-27-28-22(32)29(19)2/h3-12H,13H2,1-2H3,(H,28,32)
AuxInfo	1/1/N:20,21,5,6,1,2,3,4,7,8,13,14,22,11,9,10,12,15,18,16,17,19,23,31,32,33,24,25,27,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;d13;s13;d15;s16;;;s11;;s18;s15;d18;s19s24;s14s17s22;s18s19s21;d17;d19;s12s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:5.8574,3.3705,0;6.7227,1.8667,0;4.1283,2.3755,0;4.9936,.8717,0;6.7287,3.8718,0;7.594,2.368,0;3.257,1.8742,0;4.1223,.3704,0;5.8589,2.3705,0;4.9921,1.8717,0;7.6014,3.3731,0;3.2496,.869,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;8.4681,3.8719,0;-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;1,-1,0;-1,-1,0;0,-2,0;5.4244,3.6205,0;6.7213,1.3667,0;4.1297,2.8755,0;5.4266,.6217,0;6.7279,4.3718,0;8.0259,2.1161,0;2.8251,2.1261,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;8.2188,4.3053,0;8.7175,3.4385,0;8.9015,4.1213,0;-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	CHEMBL5193572
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193572.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193572.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193572.sdf