CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189516 (2531604)

Formula C₂₄H₁₈F₃N₅O₄

MW 497.44

InChIKey HYPZLWTXGIFNOO-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

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 0

XLogP3 0

XLogP 4.14

logP 3.67678

PSA 114.93

MR 122.28

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.03797

PM7_Total_Energy_ev -6697.65419

PM7_Electronic_Energy_ev -56759.15313

PM7_Dipole_Debye 4.64466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 445.74

PM7_COSMO_Volue_cubic_ang 545.31

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.7334717463564306

OPENEYE_Name 3-[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)c1cccc(c1)c2ccc(c(c2)OC)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES COc1cc(ccc1Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C)c1cccc(c1)C#N

InChI 1/C24H18F3N5O4/c1-31-20(29-30-23(31)34)13-32-9-8-17(24(25,26)27)21(22(32)33)36-18-7-6-16(11-19(18)35-2)15-5-3-4-14(10-15)12-28/h3-11H,13H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C24H18F3N5O4/c1-31-20(29-30-23(31)34)13-32-9-8-17(24(25,26)27)21(22(32)33)36-18-7-6-16(11-19(18)35-2)15-5-3-4-14(10-15)12-28/h3-11H,13H2,1-2H3,(H,30,34)

AuxInfo 1/1/N:21,22,2,3,4,5,6,14,15,7,8,1,23,9,10,11,16,12,13,19,17,18,20,24,34,35,36,25,26,27,29,28,30,31,33,32/E:(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5d8s10;s6;s8d12;;d14;s14;d16;s17;;;;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s21;d18;d20;s12s17;s13s22;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:7.4025,4.4829,0;8.2539,1.9753,0;8.2568,2.9753,0;7.3804,1.4778,0;5.6337,.4854,0;4.7669,-.0133,0;6.5217,2.9854,0;4.7727,1.9918,0;7.3952,3.4829,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;3.8971,1.4982,0;-.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;7.4098,5.4828,0;.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;1,-1,0;-1,-1,0;0,-2,0;8.6858,1.7234,0;8.6913,3.2228,0;7.379,.9778,0;6.0656,.2335,0;4.7654,-.5133,0;6.091,3.2392,0;4.7764,2.4918,0;-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 CHEMBL5189516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189516.sdf

Formula	C₂₄H₁₈F₃N₅O₄
MW	497.44
InChIKey	HYPZLWTXGIFNOO-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
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	0
XLogP3	0
XLogP	4.14
logP	3.67678
PSA	114.93
MR	122.28
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.03797
PM7_Total_Energy_ev	-6697.65419
PM7_Electronic_Energy_ev	-56759.15313
PM7_Dipole_Debye	4.64466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	445.74
PM7_COSMO_Volue_cubic_ang	545.31
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.7334717463564306
OPENEYE_Name	3-[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)c1cccc(c1)c2ccc(c(c2)OC)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	COc1cc(ccc1Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C)c1cccc(c1)C#N
InChI	1/C24H18F3N5O4/c1-31-20(29-30-23(31)34)13-32-9-8-17(24(25,26)27)21(22(32)33)36-18-7-6-16(11-19(18)35-2)15-5-3-4-14(10-15)12-28/h3-11H,13H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C24H18F3N5O4/c1-31-20(29-30-23(31)34)13-32-9-8-17(24(25,26)27)21(22(32)33)36-18-7-6-16(11-19(18)35-2)15-5-3-4-14(10-15)12-28/h3-11H,13H2,1-2H3,(H,30,34)
AuxInfo	1/1/N:21,22,2,3,4,5,6,14,15,7,8,1,23,9,10,11,16,12,13,19,17,18,20,24,34,35,36,25,26,27,29,28,30,31,33,32/E:(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5d8s10;s6;s8d12;;d14;s14;d16;s17;;;;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s21;d18;d20;s12s17;s13s22;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:7.4025,4.4829,0;8.2539,1.9753,0;8.2568,2.9753,0;7.3804,1.4778,0;5.6337,.4854,0;4.7669,-.0133,0;6.5217,2.9854,0;4.7727,1.9918,0;7.3952,3.4829,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;3.8971,1.4982,0;-.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;7.4098,5.4828,0;.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;1,-1,0;-1,-1,0;0,-2,0;8.6858,1.7234,0;8.6913,3.2228,0;7.379,.9778,0;6.0656,.2335,0;4.7654,-.5133,0;6.091,3.2392,0;4.7764,2.4918,0;-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	CHEMBL5189516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189516.sdf