CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193241 (2535719)

Formula C₂₃H₁₅F₄N₅O₃

MW 485.4

InChIKey GHGMWWQTPFHAEV-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 -161.29639

PM7_Total_Energy_ev -6705.08239

PM7_Electronic_Energy_ev -53682.56575

PM7_Dipole_Debye 7.43943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 424.81

PM7_COSMO_Volue_cubic_ang 521.36

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.5975

PM7_Electronigativity_ev 5.5975

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.923858015028178

OPENEYE_Name 4-[2-fluoro-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)c1ccc(cc1)c2ccc(cc2F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

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

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

AuxInfo 1/1/N:21,2,3,4,5,7,6,14,15,8,1,22,9,10,12,11,16,13,19,17,18,20,23,32,33,34,35,24,25,26,28,27,29,30,31/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6s10;s7d8;s8d11;;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:8.4723,3.854,0;6.7417,3.8667,0;7.6004,2.3591,0;5.8683,3.3692,0;6.727,1.8616,0;4.9846,.864,0;4.1157,.369,0;3.2525,1.8742,0;7.6034,3.3591,0;5.8565,2.3641,0;4.9875,1.8692,0;3.2496,.869,0;4.1215,2.3794,0;-.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;9.3412,4.349,0;.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;4.1244,3.3794,0;1,-1,0;-1,-1,0;0,-2,0;6.7454,4.3667,0;8.0323,2.1072,0;5.4375,3.623,0;6.7255,1.3616,0;5.4165,.6121,0;4.1142,-.131,0;2.8195,2.1242,0;-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 CHEMBL5193241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193241.sdf

Formula	C₂₃H₁₅F₄N₅O₃
MW	485.4
InChIKey	GHGMWWQTPFHAEV-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	-161.29639
PM7_Total_Energy_ev	-6705.08239
PM7_Electronic_Energy_ev	-53682.56575
PM7_Dipole_Debye	7.43943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	424.81
PM7_COSMO_Volue_cubic_ang	521.36
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.5975
PM7_Electronigativity_ev	5.5975
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.923858015028178
OPENEYE_Name	4-[2-fluoro-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)c1ccc(cc1)c2ccc(cc2F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-9-8-17(23(25,26)27)20(21(32)33)35-15-6-7-16(18(24)10-15)14-4-2-13(11-28)3-5-14/h2-10H,12H2,1H3,(H,30,34)/f/h30H
InChI_3D	1S/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-9-8-17(23(25,26)27)20(21(32)33)35-15-6-7-16(18(24)10-15)14-4-2-13(11-28)3-5-14/h2-10H,12H2,1H3,(H,30,34)
AuxInfo	1/1/N:21,2,3,4,5,7,6,14,15,8,1,22,9,10,12,11,16,13,19,17,18,20,23,32,33,34,35,24,25,26,28,27,29,30,31/E:(2,3)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6s10;s7d8;s8d11;;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:8.4723,3.854,0;6.7417,3.8667,0;7.6004,2.3591,0;5.8683,3.3692,0;6.727,1.8616,0;4.9846,.864,0;4.1157,.369,0;3.2525,1.8742,0;7.6034,3.3591,0;5.8565,2.3641,0;4.9875,1.8692,0;3.2496,.869,0;4.1215,2.3794,0;-.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;9.3412,4.349,0;.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;4.1244,3.3794,0;1,-1,0;-1,-1,0;0,-2,0;6.7454,4.3667,0;8.0323,2.1072,0;5.4375,3.623,0;6.7255,1.3616,0;5.4165,.6121,0;4.1142,-.131,0;2.8195,2.1242,0;-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	CHEMBL5193241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193241.sdf