CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192452 (2534836)

Formula C₂₃H₁₈F₄N₄O₃

MW 474.42

InChIKey HGFWXMFFBCARKZ-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 -200.91692

PM7_Total_Energy_ev -6560.19799

PM7_Electronic_Energy_ev -53159.65933

PM7_Dipole_Debye 3.71358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 423.27

PM7_COSMO_Volue_cubic_ang 515.93

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 3.576489058524173

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

SMILES c1cc(cc(c1)C)c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Cc1cccc(c1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

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

AuxInfo 1/1/N:20,21,1,4,2,3,5,13,14,6,7,22,10,8,9,15,12,11,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;s7d11;;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:7.5826,2.382,0;6.7159,1.8832,0;4.1149,2.373,0;7.5811,3.3872,0;3.2481,1.8742,0;5.8461,3.3846,0;4.9846,.8716,0;5.8476,2.3794,0;4.9831,1.8768,0;6.7129,3.8936,0;3.2496,.869,0;4.1179,.3626,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;6.7114,4.8936,0;-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;4.1194,-.6374,0;1,-1,0;-1,-1,0;0,-2,0;8.0157,2.132,0;6.7166,1.3832,0;4.1141,2.873,0;8.0145,3.6366,0;2.8151,2.1242,0;5.412,3.6327,0;5.4187,.6236,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.2114,4.8943,0;6.2114,4.8928,0;6.7106,5.3936,0;-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 CHEMBL5192452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192452.sdf

Formula	C₂₃H₁₈F₄N₄O₃
MW	474.42
InChIKey	HGFWXMFFBCARKZ-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	-200.91692
PM7_Total_Energy_ev	-6560.19799
PM7_Electronic_Energy_ev	-53159.65933
PM7_Dipole_Debye	3.71358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	423.27
PM7_COSMO_Volue_cubic_ang	515.93
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	3.576489058524173
OPENEYE_Name	3-[2-fluoro-4-(m-tolyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(cc(c1)C)c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Cc1cccc(c1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H18F4N4O3/c1-13-4-3-5-14(10-13)15-6-7-18(17(24)11-15)34-20-16(23(25,26)27)8-9-31(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/c1-13-4-3-5-14(10-13)15-6-7-18(17(24)11-15)34-20-16(23(25,26)27)8-9-31(21(20)32)12-19-28-29-22(33)30(19)2/h3-11H,12H2,1-2H3,(H,29,33)
AuxInfo	1/1/N:20,21,1,4,2,3,5,13,14,6,7,22,10,8,9,15,12,11,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;s7d11;;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:7.5826,2.382,0;6.7159,1.8832,0;4.1149,2.373,0;7.5811,3.3872,0;3.2481,1.8742,0;5.8461,3.3846,0;4.9846,.8716,0;5.8476,2.3794,0;4.9831,1.8768,0;6.7129,3.8936,0;3.2496,.869,0;4.1179,.3626,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;6.7114,4.8936,0;-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;4.1194,-.6374,0;1,-1,0;-1,-1,0;0,-2,0;8.0157,2.132,0;6.7166,1.3832,0;4.1141,2.873,0;8.0145,3.6366,0;2.8151,2.1242,0;5.412,3.6327,0;5.4187,.6236,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.2114,4.8943,0;6.2114,4.8928,0;6.7106,5.3936,0;-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	CHEMBL5192452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192452.sdf