CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192757 (2535184)

Formula C₂₃H₁₈F₄N₄O₃

MW 474.42

InChIKey XKQGFTHZOBDJEM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

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 4.72

logP 4.244

PSA 81.91

MR 115.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.47181

PM7_Total_Energy_ev -6560.27473

PM7_Electronic_Energy_ev -53228.4161

PM7_Dipole_Debye 4.36461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 414.97

PM7_COSMO_Volue_cubic_ang 518.83

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.5639518824433347

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

SMILES c1cc(c(cc1c2ccc(cc2)F)C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Fc1ccc(cc1)c1ccc(c(c1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C23H18F4N4O3/c1-13-11-15(14-3-6-16(24)7-4-14)5-8-18(13)34-20-17(23(25,26)27)9-10-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C23H18F4N4O3/c1-13-11-15(14-3-6-16(24)7-4-14)5-8-18(13)34-20-17(23(25,26)27)9-10-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)

AuxInfo 1/1/N:20,21,2,3,1,5,6,4,13,14,7,22,10,8,9,12,15,11,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(3,4)(6,7)(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;;d13;s13;d15;s16;;;s10;;s18;s15;d18;s19s24;s14s17s22;s18s19s21;d17;d19;s11s16;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:4.1283,2.3755,0;6.7227,1.8667,0;5.8574,3.3705,0;3.257,1.8742,0;7.594,2.368,0;6.7287,3.8718,0;4.9936,.8717,0;5.8589,2.3705,0;4.9921,1.8717,0;4.1223,.3704,0;3.2496,.869,0;7.6014,3.3731,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;4.1238,-.6296,0;-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;8.4681,3.8719,0;1,-1,0;-1,-1,0;0,-2,0;4.1297,2.8755,0;6.7213,1.3667,0;5.4244,3.6205,0;2.8251,2.1261,0;8.0259,2.1161,0;6.7279,4.3718,0;5.4266,.6217,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6238,-.6304,0;4.1246,-1.1296,0;4.6238,-.6289,0;-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 CHEMBL5192757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192757.sdf

Formula	C₂₃H₁₈F₄N₄O₃
MW	474.42
InChIKey	XKQGFTHZOBDJEM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
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	4.72
logP	4.244
PSA	81.91
MR	115.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.47181
PM7_Total_Energy_ev	-6560.27473
PM7_Electronic_Energy_ev	-53228.4161
PM7_Dipole_Debye	4.36461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	414.97
PM7_COSMO_Volue_cubic_ang	518.83
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.5639518824433347
OPENEYE_Name	3-[4-(4-fluorophenyl)-2-methyl-phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(c(cc1c2ccc(cc2)F)C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1)c1ccc(c(c1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H18F4N4O3/c1-13-11-15(14-3-6-16(24)7-4-14)5-8-18(13)34-20-17(23(25,26)27)9-10-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C23H18F4N4O3/c1-13-11-15(14-3-6-16(24)7-4-14)5-8-18(13)34-20-17(23(25,26)27)9-10-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)
AuxInfo	1/1/N:20,21,2,3,1,5,6,4,13,14,7,22,10,8,9,12,15,11,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(3,4)(6,7)(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;;d13;s13;d15;s16;;;s10;;s18;s15;d18;s19s24;s14s17s22;s18s19s21;d17;d19;s11s16;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:4.1283,2.3755,0;6.7227,1.8667,0;5.8574,3.3705,0;3.257,1.8742,0;7.594,2.368,0;6.7287,3.8718,0;4.9936,.8717,0;5.8589,2.3705,0;4.9921,1.8717,0;4.1223,.3704,0;3.2496,.869,0;7.6014,3.3731,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;4.1238,-.6296,0;-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;8.4681,3.8719,0;1,-1,0;-1,-1,0;0,-2,0;4.1297,2.8755,0;6.7213,1.3667,0;5.4244,3.6205,0;2.8251,2.1261,0;8.0259,2.1161,0;6.7279,4.3718,0;5.4266,.6217,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6238,-.6304,0;4.1246,-1.1296,0;4.6238,-.6289,0;-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	CHEMBL5192757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192757.sdf