CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198870 (2541820)

Formula C₂₃H₁₈F₄N₄O₃

MW 474.42

InChIKey DZTOXZUWNRZVJZ-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 -200.84661

PM7_Total_Energy_ev -6560.20239

PM7_Electronic_Energy_ev -52902.27864

PM7_Dipole_Debye 3.28957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 423.3

PM7_COSMO_Volue_cubic_ang 513.96

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.5431766897969674

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

SMILES c1cc(ccc1c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C

Canonical_SMILES Cc1ccc(cc1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C23H18F4N4O3/c1-13-3-5-14(6-4-13)15-7-8-18(17(24)11-15)34-20-16(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/c1-13-3-5-14(6-4-13)15-7-8-18(17(24)11-15)34-20-16(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:20,21,4,5,1,2,3,6,13,14,7,22,10,8,9,15,12,11,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(3,4)(5,6)(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;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:5.2138,2.9822,0;6.0725,1.4746,0;4.3347,.4873,0;6.0873,3.4797,0;6.946,1.9721,0;3.4679,-.0114,0;3.4737,1.9937,0;5.2109,1.9822,0;4.342,1.4873,0;6.9578,2.9772,0;2.5995,.495,0;2.598,1.5001,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;7.8267,3.4721,0;-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;1.7342,2.0039,0;1,-1,0;-1,-1,0;0,-2,0;4.7819,3.2341,0;6.0689,.9746,0;4.7666,.2354,0;6.0888,3.9797,0;7.3768,1.7183,0;3.4664,-.5114,0;3.4773,2.4937,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.5793,3.9066,0;8.0742,3.0377,0;8.2612,3.7196,0;-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 CHEMBL5198870

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198870.sdf

Formula	C₂₃H₁₈F₄N₄O₃
MW	474.42
InChIKey	DZTOXZUWNRZVJZ-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	-200.84661
PM7_Total_Energy_ev	-6560.20239
PM7_Electronic_Energy_ev	-52902.27864
PM7_Dipole_Debye	3.28957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	423.3
PM7_COSMO_Volue_cubic_ang	513.96
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.5431766897969674
OPENEYE_Name	3-[2-fluoro-4-(p-tolyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(ccc1c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)C
Canonical_SMILES	Cc1ccc(cc1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H18F4N4O3/c1-13-3-5-14(6-4-13)15-7-8-18(17(24)11-15)34-20-16(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/c1-13-3-5-14(6-4-13)15-7-8-18(17(24)11-15)34-20-16(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:20,21,4,5,1,2,3,6,13,14,7,22,10,8,9,15,12,11,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(3,4)(5,6)(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;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:5.2138,2.9822,0;6.0725,1.4746,0;4.3347,.4873,0;6.0873,3.4797,0;6.946,1.9721,0;3.4679,-.0114,0;3.4737,1.9937,0;5.2109,1.9822,0;4.342,1.4873,0;6.9578,2.9772,0;2.5995,.495,0;2.598,1.5001,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;7.8267,3.4721,0;-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;1.7342,2.0039,0;1,-1,0;-1,-1,0;0,-2,0;4.7819,3.2341,0;6.0689,.9746,0;4.7666,.2354,0;6.0888,3.9797,0;7.3768,1.7183,0;3.4664,-.5114,0;3.4773,2.4937,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.5793,3.9066,0;8.0742,3.0377,0;8.2612,3.7196,0;-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	CHEMBL5198870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198870.sdf