CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197858 (2540764)

Formula C₂₃H₁₈F₄N₄O₃

MW 474.42

InChIKey QNXMKYLXAFZKNZ-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 -201.96762

PM7_Total_Energy_ev -6560.24702

PM7_Electronic_Energy_ev -53226.96507

PM7_Dipole_Debye 3.78381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 422.77

PM7_COSMO_Volue_cubic_ang 515.91

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.634171616735537

OPENEYE_Name 3-[3-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(cc2F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Cc1cccc(c1)c1ccc(cc1F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C23H18F4N4O3/c1-13-4-3-5-14(10-13)16-7-6-15(11-18(16)24)34-20-17(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)16-7-6-15(11-18(16)24)34-20-17(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:20,21,1,4,2,5,3,13,14,6,7,22,10,8,11,9,15,12,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;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:7.5872,2.3742,0;6.7204,1.8754,0;4.1171,2.3716,0;7.5857,3.3794,0;3.2525,1.8691,0;5.8507,3.3768,0;4.1201,.3664,0;5.8522,2.3716,0;4.9876,1.869,0;6.7174,3.8858,0;3.2496,.869,0;4.9936,.8639,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;6.7159,4.8858,0;-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;5.8596,.3639,0;1,-1,0;-1,-1,0;0,-2,0;8.0202,2.1242,0;6.7212,1.3754,0;4.1164,2.8716,0;8.0191,3.6287,0;2.8195,2.1191,0;5.4166,3.6248,0;4.1187,-.1336,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.2159,4.8865,0;6.2159,4.885,0;6.7152,5.3858,0;-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 CHEMBL5197858

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197858.sdf

Formula	C₂₃H₁₈F₄N₄O₃
MW	474.42
InChIKey	QNXMKYLXAFZKNZ-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	-201.96762
PM7_Total_Energy_ev	-6560.24702
PM7_Electronic_Energy_ev	-53226.96507
PM7_Dipole_Debye	3.78381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	422.77
PM7_COSMO_Volue_cubic_ang	515.91
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.634171616735537
OPENEYE_Name	3-[3-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(cc2F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Cc1cccc(c1)c1ccc(cc1F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H18F4N4O3/c1-13-4-3-5-14(10-13)16-7-6-15(11-18(16)24)34-20-17(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)16-7-6-15(11-18(16)24)34-20-17(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:20,21,1,4,2,5,3,13,14,6,7,22,10,8,11,9,15,12,18,16,17,19,23,31,32,33,34,24,25,27,26,28,29,30/E:(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;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:7.5872,2.3742,0;6.7204,1.8754,0;4.1171,2.3716,0;7.5857,3.3794,0;3.2525,1.8691,0;5.8507,3.3768,0;4.1201,.3664,0;5.8522,2.3716,0;4.9876,1.869,0;6.7174,3.8858,0;3.2496,.869,0;4.9936,.8639,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;6.7159,4.8858,0;-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;5.8596,.3639,0;1,-1,0;-1,-1,0;0,-2,0;8.0202,2.1242,0;6.7212,1.3754,0;4.1164,2.8716,0;8.0191,3.6287,0;2.8195,2.1191,0;5.4166,3.6248,0;4.1187,-.1336,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.2159,4.8865,0;6.2159,4.885,0;6.7152,5.3858,0;-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	CHEMBL5197858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197858.sdf