CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199298 (2542258)

Formula C₂₄H₁₇F₄N₅O₄

MW 515.43

InChIKey GBXRKUJTEMXATE-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 3.81588

PSA 114.93

MR 122.238

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.17766

PM7_Total_Energy_ev -7149.80256

PM7_Electronic_Energy_ev -59301.0441

PM7_Dipole_Debye 3.6786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 458.96

PM7_COSMO_Volue_cubic_ang 554.22

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.564975638051044

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

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

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

InChI 1/C24H17F4N5O4/c1-32-20(30-31-23(32)35)12-33-6-5-17(24(26,27)28)21(22(33)34)37-18-4-3-14(10-19(18)36-2)15-7-13(11-29)8-16(25)9-15/h3-10H,12H2,1-2H3,(H,31,35)/f/h31H

InChI_3D 1S/C24H17F4N5O4/c1-32-20(30-31-23(32)35)12-33-6-5-17(24(26,27)28)21(22(33)34)37-18-4-3-14(10-19(18)36-2)15-7-13(11-29)8-16(25)9-15/h3-10H,12H2,1-2H3,(H,31,35)

AuxInfo 1/1/N:21,22,2,3,14,15,4,5,7,6,1,23,8,9,10,13,16,11,12,19,17,18,20,24,34,35,36,37,25,26,27,29,28,30,31,33,32/E:(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2d6;s4d7s9;s3;s6d11;d5s7;;d14;s14;d16;s17;;;;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s21;d18;d20;s11s17;s12s22;s13;s24;s24;s24;s2;s3;s4;s5;s6;s7;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:7.387,4.479,0;5.6337,.4854,0;4.7669,-.0133,0;6.5172,2.9803,0;8.2523,2.9726,0;4.7727,1.9918,0;7.3782,1.4739,0;7.384,3.479,0;5.641,1.4854,0;6.5099,1.9803,0;3.8986,.4931,0;3.8971,1.4982,0;8.2539,1.9675,0;-.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;3.0377,3.002,0;0,3.0104,0;0,-1,0;7.3899,5.479,0;.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;2.3818,-.3797,0;3.0333,2.0021,0;9.1177,1.4637,0;1,-1,0;-1,-1,0;0,-2,0;6.0656,.2335,0;4.7654,-.5133,0;6.0853,3.2322,0;8.6857,3.222,0;4.7764,2.4918,0;7.3746,.9739,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;3.5377,2.9998,0;2.5377,3.0042,0;3.0399,3.502,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5199298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199298.sdf

Formula	C₂₄H₁₇F₄N₅O₄
MW	515.43
InChIKey	GBXRKUJTEMXATE-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	3.81588
PSA	114.93
MR	122.238
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.17766
PM7_Total_Energy_ev	-7149.80256
PM7_Electronic_Energy_ev	-59301.0441
PM7_Dipole_Debye	3.6786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	458.96
PM7_COSMO_Volue_cubic_ang	554.22
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.564975638051044
OPENEYE_Name	3-fluoro-5-[3-methoxy-4-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]phenyl]benzonitrile
SMILES	C(#N)c1cc(cc(c1)F)c2ccc(c(c2)OC)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	N#Cc1cc(F)cc(c1)c1ccc(c(c1)OC)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H17F4N5O4/c1-32-20(30-31-23(32)35)12-33-6-5-17(24(26,27)28)21(22(33)34)37-18-4-3-14(10-19(18)36-2)15-7-13(11-29)8-16(25)9-15/h3-10H,12H2,1-2H3,(H,31,35)/f/h31H
InChI_3D	1S/C24H17F4N5O4/c1-32-20(30-31-23(32)35)12-33-6-5-17(24(26,27)28)21(22(33)34)37-18-4-3-14(10-19(18)36-2)15-7-13(11-29)8-16(25)9-15/h3-10H,12H2,1-2H3,(H,31,35)
AuxInfo	1/1/N:21,22,2,3,14,15,4,5,7,6,1,23,8,9,10,13,16,11,12,19,17,18,20,24,34,35,36,37,25,26,27,29,28,30,31,33,32/E:(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2d6;s4d7s9;s3;s6d11;d5s7;;d14;s14;d16;s17;;;;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s21;d18;d20;s11s17;s12s22;s13;s24;s24;s24;s2;s3;s4;s5;s6;s7;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:7.387,4.479,0;5.6337,.4854,0;4.7669,-.0133,0;6.5172,2.9803,0;8.2523,2.9726,0;4.7727,1.9918,0;7.3782,1.4739,0;7.384,3.479,0;5.641,1.4854,0;6.5099,1.9803,0;3.8986,.4931,0;3.8971,1.4982,0;8.2539,1.9675,0;-.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;3.0377,3.002,0;0,3.0104,0;0,-1,0;7.3899,5.479,0;.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;2.3818,-.3797,0;3.0333,2.0021,0;9.1177,1.4637,0;1,-1,0;-1,-1,0;0,-2,0;6.0656,.2335,0;4.7654,-.5133,0;6.0853,3.2322,0;8.6857,3.222,0;4.7764,2.4918,0;7.3746,.9739,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;3.5377,2.9998,0;2.5377,3.0042,0;3.0399,3.502,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5199298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199298.sdf