CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194781 (2537418)

Formula C₂₄H₂₁F₃N₄O₃

MW 470.45

InChIKey DIWUXVNFZGMBJX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

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 4.88

logP 4.4133

PSA 81.91

MR 121.005

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.90168

PM7_Total_Energy_ev -6258.2369

PM7_Electronic_Energy_ev -52845.901

PM7_Dipole_Debye 2.87892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 425.72

PM7_COSMO_Volue_cubic_ang 533.09

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 3.463392166221204

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

SMILES c1cc(ccc1c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C

Canonical_SMILES Cc1ccc(cc1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C24H21F3N4O3/c1-14-4-6-16(7-5-14)18-9-8-17(12-15(18)2)34-21-19(24(25,26)27)10-11-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)/f/h29H

InChI_3D 1S/C24H21F3N4O3/c1-14-4-6-16(7-5-14)18-9-8-17(12-15(18)2)34-21-19(24(25,26)27)10-11-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)

AuxInfo 1/1/N:20,21,22,4,5,1,2,6,3,13,14,7,23,10,11,8,12,9,15,18,16,17,19,24,32,33,34,25,26,28,27,29,30,31/E:(4,5)(6,7)(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s7d9;s6d7;;d13;s13;d15;s16;;;s10;s11;;s18;s15;d18;s19s25;s14s17s23;s18s19s22;d17;d19;s12s16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:5.8574,3.3705,0;6.7227,1.8667,0;3.4782,2.0014,0;6.7287,3.8718,0;7.594,2.368,0;2.6069,1.5001,0;3.4723,-.0037,0;5.8589,2.3705,0;4.3421,1.4977,0;7.6014,3.3731,0;4.3435,.4976,0;2.5995,.495,0;-.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;5.2095,-.0024,0;-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;3.4796,2.5014,0;6.7279,4.3718,0;8.0259,2.1161,0;2.175,1.752,0;3.473,-.5037,0;-1.3001,.2469,0;-1.3012,1.7514,0;8.2188,4.3053,0;8.7175,3.4385,0;8.9015,4.1213,0;4.9595,-.4354,0;5.4595,.4306,0;5.6426,-.2524,0;-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 CHEMBL5194781

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194781.sdf

Formula	C₂₄H₂₁F₃N₄O₃
MW	470.45
InChIKey	DIWUXVNFZGMBJX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
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	4.88
logP	4.4133
PSA	81.91
MR	121.005
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.90168
PM7_Total_Energy_ev	-6258.2369
PM7_Electronic_Energy_ev	-52845.901
PM7_Dipole_Debye	2.87892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	425.72
PM7_COSMO_Volue_cubic_ang	533.09
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	3.463392166221204
OPENEYE_Name	1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-4-(p-tolyl)phenoxy]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(ccc1c2ccc(cc2C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C
Canonical_SMILES	Cc1ccc(cc1)c1ccc(cc1C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H21F3N4O3/c1-14-4-6-16(7-5-14)18-9-8-17(12-15(18)2)34-21-19(24(25,26)27)10-11-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C24H21F3N4O3/c1-14-4-6-16(7-5-14)18-9-8-17(12-15(18)2)34-21-19(24(25,26)27)10-11-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)
AuxInfo	1/1/N:20,21,22,4,5,1,2,6,3,13,14,7,23,10,11,8,12,9,15,18,16,17,19,24,32,33,34,25,26,28,27,29,30,31/E:(4,5)(6,7)(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s7d9;s6d7;;d13;s13;d15;s16;;;s10;s11;;s18;s15;d18;s19s25;s14s17s23;s18s19s22;d17;d19;s12s16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:5.8574,3.3705,0;6.7227,1.8667,0;3.4782,2.0014,0;6.7287,3.8718,0;7.594,2.368,0;2.6069,1.5001,0;3.4723,-.0037,0;5.8589,2.3705,0;4.3421,1.4977,0;7.6014,3.3731,0;4.3435,.4976,0;2.5995,.495,0;-.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;5.2095,-.0024,0;-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;3.4796,2.5014,0;6.7279,4.3718,0;8.0259,2.1161,0;2.175,1.752,0;3.473,-.5037,0;-1.3001,.2469,0;-1.3012,1.7514,0;8.2188,4.3053,0;8.7175,3.4385,0;8.9015,4.1213,0;4.9595,-.4354,0;5.4595,.4306,0;5.6426,-.2524,0;-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	CHEMBL5194781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194781.sdf