CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196297 (2539064)

Formula C₂₄H₁₇F₄N₅O₄

MW 515.43

InChIKey CQKORUMBBCYBDG-VJSLDGLSNA-N

Entry_Date 2023-09-01

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 -195.99883

PM7_Total_Energy_ev -7149.77983

PM7_Electronic_Energy_ev -59538.30013

PM7_Dipole_Debye 6.22697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.559

PM7_COSMO_Area_square_ang 451.24

PM7_COSMO_Volue_cubic_ang 552.75

PM7_Electron_Affinity_ev 1.559

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.832168332272438

OPENEYE_Name 2-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(ccc1F)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)c1ccc(c(c1)C#N)F

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

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

AuxInfo 1/1/N:21,22,3,2,5,4,14,15,6,7,1,23,9,10,8,16,13,11,12,19,17,18,20,24,34,35,36,37,25,26,27,29,28,30,31,33,32/E:(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s1s6;s3d6;s2d7s9;s4;s7d11;s5d8;;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:9.1066,1.4626,0;5.6337,.4854,0;6.5129,2.9803,0;4.7669,-.0133,0;7.3863,3.4778,0;7.3716,1.4727,0;4.7727,1.9918,0;8.245,1.9702,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;3.8971,1.4982,0;8.2568,2.9753,0;-.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;9.9682,.955,0;.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;9.1258,3.4702,0;1,-1,0;-1,-1,0;0,-2,0;6.0656,.2335,0;6.081,3.2323,0;4.7654,-.5133,0;7.3878,3.9778,0;7.3679,.9728,0;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 CHEMBL5196297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196297.sdf

Formula	C₂₄H₁₇F₄N₅O₄
MW	515.43
InChIKey	CQKORUMBBCYBDG-VJSLDGLSNA-N
Entry_Date	2023-09-01
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	-195.99883
PM7_Total_Energy_ev	-7149.77983
PM7_Electronic_Energy_ev	-59538.30013
PM7_Dipole_Debye	6.22697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.559
PM7_COSMO_Area_square_ang	451.24
PM7_COSMO_Volue_cubic_ang	552.75
PM7_Electron_Affinity_ev	1.559
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.832168332272438
OPENEYE_Name	2-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(ccc1F)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)c1ccc(c(c1)C#N)F
InChI	1/C24H17F4N5O4/c1-32-20(30-31-23(32)35)12-33-8-7-16(24(26,27)28)21(22(33)34)37-18-6-4-14(10-19(18)36-2)13-3-5-17(25)15(9-13)11-29/h3-10H,12H2,1-2H3,(H,31,35)/f/h31H
InChI_3D	1S/C24H17F4N5O4/c1-32-20(30-31-23(32)35)12-33-8-7-16(24(26,27)28)21(22(33)34)37-18-6-4-14(10-19(18)36-2)13-3-5-17(25)15(9-13)11-29/h3-10H,12H2,1-2H3,(H,31,35)
AuxInfo	1/1/N:21,22,3,2,5,4,14,15,6,7,1,23,9,10,8,16,13,11,12,19,17,18,20,24,34,35,36,37,25,26,27,29,28,30,31,33,32/E:(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s1s6;s3d6;s2d7s9;s4;s7d11;s5d8;;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:9.1066,1.4626,0;5.6337,.4854,0;6.5129,2.9803,0;4.7669,-.0133,0;7.3863,3.4778,0;7.3716,1.4727,0;4.7727,1.9918,0;8.245,1.9702,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;3.8971,1.4982,0;8.2568,2.9753,0;-.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;9.9682,.955,0;.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;9.1258,3.4702,0;1,-1,0;-1,-1,0;0,-2,0;6.0656,.2335,0;6.081,3.2323,0;4.7654,-.5133,0;7.3878,3.9778,0;7.3679,.9728,0;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	CHEMBL5196297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196297.sdf