CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185466 (2527255)

Formula C₂₄H₁₄F₄N₆O₃

MW 510.41

InChIKey WNVYVRNOXWLUNY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 3.67896

PSA 129.49

MR 120.461

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.19832

PM7_Total_Energy_ev -6999.94486

PM7_Electronic_Energy_ev -59653.2247

PM7_Dipole_Debye 4.5523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 424.06

PM7_COSMO_Volue_cubic_ang 552.69

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.6455

PM7_Electronigativity_ev 5.6455

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.9904432515337422

OPENEYE_Name 3-(3-cyano-5-fluoro-phenyl)-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)c4cc(cc(c4)F)C#N

Canonical_SMILES N#Cc1cc(cc(c1)c1cc(F)cc(c1)C#N)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C24H14F4N6O3/c1-33-20(31-32-23(33)36)12-34-3-2-19(24(26,27)28)21(22(34)35)37-18-7-14(11-30)5-16(9-18)15-4-13(10-29)6-17(25)8-15/h2-9H,12H2,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C24H14F4N6O3/c1-33-20(31-32-23(33)36)12-34-3-2-19(24(26,27)28)21(22(34)35)37-18-7-14(11-30)5-16(9-18)15-4-13(10-29)6-17(25)8-15/h2-9H,12H2,1H3,(H,32,36)

AuxInfo 1/1/N:22,15,16,4,3,6,5,8,7,2,1,23,10,9,12,11,14,13,17,20,18,19,21,24,34,35,36,37,26,25,27,28,30,29,31,32,33/E:(26,27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFHHHHHHHHHHHHHH/rB:;;;;;;;s1d3s5;s2d4s6;s3d7;s4d8s11;d5s7;d6s8;;d15;s15;d17;s18;;;;s20;s17;t1;t2;d20;s21s27;s16s19s23;s20s21s22;d19;d21;s13s18;s14;s24;s24;s24;s3;s4;s5;s6;s7;s8;s15;s16;s22;s22;s22;s23;s23;s28;/rC:4.1312,3.3755,0;6.722,-2.1321,0;4.9921,1.8717,0;5.8611,-.6283,0;3.257,1.8742,0;7.5962,-.6308,0;4.1223,.3704,0;6.7309,.873,0;4.1283,2.3755,0;6.7249,-1.1321,0;4.9936,.8717,0;5.8596,.3717,0;3.2496,.869,0;7.6036,.3743,0;-.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;6.7191,-3.1321,0;.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;8.4703,.8731,0;1,-1,0;-1,-1,0;0,-2,0;5.4255,2.1211,0;5.4277,-.8777,0;2.8251,2.1261,0;8.0281,-.8827,0;4.1231,-.1296,0;6.7301,1.373,0;-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 CHEMBL5185466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185466.sdf

Formula	C₂₄H₁₄F₄N₆O₃
MW	510.41
InChIKey	WNVYVRNOXWLUNY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	3.67896
PSA	129.49
MR	120.461
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.19832
PM7_Total_Energy_ev	-6999.94486
PM7_Electronic_Energy_ev	-59653.2247
PM7_Dipole_Debye	4.5523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	424.06
PM7_COSMO_Volue_cubic_ang	552.69
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.6455
PM7_Electronigativity_ev	5.6455
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.9904432515337422
OPENEYE_Name	3-(3-cyano-5-fluoro-phenyl)-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)c4cc(cc(c4)F)C#N
Canonical_SMILES	N#Cc1cc(cc(c1)c1cc(F)cc(c1)C#N)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H14F4N6O3/c1-33-20(31-32-23(33)36)12-34-3-2-19(24(26,27)28)21(22(34)35)37-18-7-14(11-30)5-16(9-18)15-4-13(10-29)6-17(25)8-15/h2-9H,12H2,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C24H14F4N6O3/c1-33-20(31-32-23(33)36)12-34-3-2-19(24(26,27)28)21(22(34)35)37-18-7-14(11-30)5-16(9-18)15-4-13(10-29)6-17(25)8-15/h2-9H,12H2,1H3,(H,32,36)
AuxInfo	1/1/N:22,15,16,4,3,6,5,8,7,2,1,23,10,9,12,11,14,13,17,20,18,19,21,24,34,35,36,37,26,25,27,28,30,29,31,32,33/E:(26,27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFHHHHHHHHHHHHHH/rB:;;;;;;;s1d3s5;s2d4s6;s3d7;s4d8s11;d5s7;d6s8;;d15;s15;d17;s18;;;;s20;s17;t1;t2;d20;s21s27;s16s19s23;s20s21s22;d19;d21;s13s18;s14;s24;s24;s24;s3;s4;s5;s6;s7;s8;s15;s16;s22;s22;s22;s23;s23;s28;/rC:4.1312,3.3755,0;6.722,-2.1321,0;4.9921,1.8717,0;5.8611,-.6283,0;3.257,1.8742,0;7.5962,-.6308,0;4.1223,.3704,0;6.7309,.873,0;4.1283,2.3755,0;6.7249,-1.1321,0;4.9936,.8717,0;5.8596,.3717,0;3.2496,.869,0;7.6036,.3743,0;-.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;6.7191,-3.1321,0;.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;8.4703,.8731,0;1,-1,0;-1,-1,0;0,-2,0;5.4255,2.1211,0;5.4277,-.8777,0;2.8251,2.1261,0;8.0281,-.8827,0;4.1231,-.1296,0;6.7301,1.373,0;-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	CHEMBL5185466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185466.sdf