CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188535 (2530521)

Formula C₂₃H₁₅F₄N₅O₃

MW 485.4

InChIKey CHBNDXDPYSNWPS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 3.80728

PSA 105.7

MR 115.746

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.12027

PM7_Total_Energy_ev -6705.0775

PM7_Electronic_Energy_ev -55114.74794

PM7_Dipole_Debye 6.27586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 416.97

PM7_COSMO_Volue_cubic_ang 524.51

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.6505

PM7_Electronigativity_ev 5.6505

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.9471072134998146

OPENEYE_Name 3-(4-fluorophenyl)-5-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile

SMILES C(#N)c1cc(cc(c1)Oc2c(ccn(c2=O)Cc3n[nH]c(=O)n3C)C(F)(F)F)c4ccc(cc4)F

Canonical_SMILES N#Cc1cc(cc(c1)c1ccc(cc1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-7-6-18(23(25,26)27)20(21(32)33)35-17-9-13(11-28)8-15(10-17)14-2-4-16(24)5-3-14/h2-10H,12H2,1H3,(H,30,34)/f/h30H

InChI_3D 1S/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-7-6-18(23(25,26)27)20(21(32)33)35-17-9-13(11-28)8-15(10-17)14-2-4-16(24)5-3-14/h2-10H,12H2,1H3,(H,30,34)

AuxInfo 1/1/N:21,2,3,4,5,14,15,6,7,8,1,22,9,10,11,13,12,16,19,17,18,20,23,32,33,34,35,24,25,26,28,27,29,30,31/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;d7s8;s4d5;;d14;s14;d16;s17;;;;s19;s16;t1;d19;s20s25;s15s18s22;s19s20s21;d18;d20;s12s17;s13;s23;s23;s23;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s26;/rC:4.1312,3.3755,0;5.8567,-.6283,0;6.7242,.8742,0;6.7272,-1.1309,0;7.5947,.3716,0;4.9921,1.8717,0;3.257,1.8742,0;4.1223,.3704,0;4.1283,2.3755,0;5.8596,.3717,0;4.9936,.8717,0;3.2496,.869,0;7.6007,-.6335,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;4.1341,4.3755,0;.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;8.4667,-1.1335,0;1,-1,0;-1,-1,0;0,-2,0;5.4233,-.8777,0;6.7235,1.3742,0;6.7258,-1.6309,0;8.027,.6229,0;5.4255,2.1211,0;2.8251,2.1261,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;-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 CHEMBL5188535

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188535.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188535.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188535.sdf

Formula	C₂₃H₁₅F₄N₅O₃
MW	485.4
InChIKey	CHBNDXDPYSNWPS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	3.80728
PSA	105.7
MR	115.746
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.12027
PM7_Total_Energy_ev	-6705.0775
PM7_Electronic_Energy_ev	-55114.74794
PM7_Dipole_Debye	6.27586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	416.97
PM7_COSMO_Volue_cubic_ang	524.51
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.6505
PM7_Electronigativity_ev	5.6505
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.9471072134998146
OPENEYE_Name	3-(4-fluorophenyl)-5-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile
SMILES	C(#N)c1cc(cc(c1)Oc2c(ccn(c2=O)Cc3n[nH]c(=O)n3C)C(F)(F)F)c4ccc(cc4)F
Canonical_SMILES	N#Cc1cc(cc(c1)c1ccc(cc1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-7-6-18(23(25,26)27)20(21(32)33)35-17-9-13(11-28)8-15(10-17)14-2-4-16(24)5-3-14/h2-10H,12H2,1H3,(H,30,34)/f/h30H
InChI_3D	1S/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-7-6-18(23(25,26)27)20(21(32)33)35-17-9-13(11-28)8-15(10-17)14-2-4-16(24)5-3-14/h2-10H,12H2,1H3,(H,30,34)
AuxInfo	1/1/N:21,2,3,4,5,14,15,6,7,8,1,22,9,10,11,13,12,16,19,17,18,20,23,32,33,34,35,24,25,26,28,27,29,30,31/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;d7s8;s4d5;;d14;s14;d16;s17;;;;s19;s16;t1;d19;s20s25;s15s18s22;s19s20s21;d18;d20;s12s17;s13;s23;s23;s23;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s26;/rC:4.1312,3.3755,0;5.8567,-.6283,0;6.7242,.8742,0;6.7272,-1.1309,0;7.5947,.3716,0;4.9921,1.8717,0;3.257,1.8742,0;4.1223,.3704,0;4.1283,2.3755,0;5.8596,.3717,0;4.9936,.8717,0;3.2496,.869,0;7.6007,-.6335,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;4.1341,4.3755,0;.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;8.4667,-1.1335,0;1,-1,0;-1,-1,0;0,-2,0;5.4233,-.8777,0;6.7235,1.3742,0;6.7258,-1.6309,0;8.027,.6229,0;5.4255,2.1211,0;2.8251,2.1261,0;4.1231,-.1296,0;-1.3001,.2469,0;-1.3012,1.7514,0;-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	CHEMBL5188535
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188535.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188535.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188535.sdf