CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197782 (2540674)

Formula C₁₆H₉F₆N₃O

MW 373.27

InChIKey JYZIOWGGYLRUIC-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.7773

PSA 57.78

MR 81.9114

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.46125

PM7_Total_Energy_ev -5735.01955

PM7_Electronic_Energy_ev -35237.35865

PM7_Dipole_Debye 9.42862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -2.09

PM7_COSMO_Area_square_ang 339.75

PM7_COSMO_Volue_cubic_ang 371.31

PM7_Electron_Affinity_ev 2.09

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.7325

PM7_Electronigativity_ev 5.7325

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 4.510851921757035

OPENEYE_Name 4-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]-1~{H}-pyridin-2-one

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3cc[nH]c(=O)c3)C(F)(F)F

Canonical_SMILES O=c1[nH]ccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C16H9F6N3O/c17-15(18,19)8-1-2-10-11(5-8)25-13(16(20,21)22)7-12(10)24-9-3-4-23-14(26)6-9/h1-7H,(H2,23,24,25,26)/f/h23-24H

InChI_3D 1S/C16H9F6N3O/c17-15(18,19)8-1-2-10-11(5-8)25-13(16(20,21)22)7-12(10)24-9-3-4-23-14(26)6-9/h1-7H,(H2,23,24,25,26)

AuxInfo 1/1/N:2,1,10,12,3,11,4,6,13,5,7,8,9,14,15,16,21,22,23,24,25,26,18,19,17,20/E:(17,18,19)(20,21,22)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;;d10;s10d11;s11;s6;s9;s7d9;s12s14;s8s13;d14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s10;s11;s12;s18;s19;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.2624,0;3.4489,-3.7601,0;5.1925,-2.7698,0;3.4574,-2.7601,0;4.3166,-4.2675,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;5.1928,-3.775,0;2.5941,-2.2553,0;4.3081,-5.2675,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.3268,-1.7624,0;3.0141,-4.007,0;5.6261,-2.521,0;5.6244,-4.0274,0;2.1597,-2.5029,0;

Duplicates CHEMBL5197782

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197782.sdf

Formula	C₁₆H₉F₆N₃O
MW	373.27
InChIKey	JYZIOWGGYLRUIC-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.7773
PSA	57.78
MR	81.9114
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.46125
PM7_Total_Energy_ev	-5735.01955
PM7_Electronic_Energy_ev	-35237.35865
PM7_Dipole_Debye	9.42862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-2.09
PM7_COSMO_Area_square_ang	339.75
PM7_COSMO_Volue_cubic_ang	371.31
PM7_Electron_Affinity_ev	2.09
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.7325
PM7_Electronigativity_ev	5.7325
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	4.510851921757035
OPENEYE_Name	4-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]-1~{H}-pyridin-2-one
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3cc[nH]c(=O)c3)C(F)(F)F
Canonical_SMILES	O=c1[nH]ccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C16H9F6N3O/c17-15(18,19)8-1-2-10-11(5-8)25-13(16(20,21)22)7-12(10)24-9-3-4-23-14(26)6-9/h1-7H,(H2,23,24,25,26)/f/h23-24H
InChI_3D	1S/C16H9F6N3O/c17-15(18,19)8-1-2-10-11(5-8)25-13(16(20,21)22)7-12(10)24-9-3-4-23-14(26)6-9/h1-7H,(H2,23,24,25,26)
AuxInfo	1/1/N:2,1,10,12,3,11,4,6,13,5,7,8,9,14,15,16,21,22,23,24,25,26,18,19,17,20/E:(17,18,19)(20,21,22)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;;d10;s10d11;s11;s6;s9;s7d9;s12s14;s8s13;d14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s10;s11;s12;s18;s19;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.2624,0;3.4489,-3.7601,0;5.1925,-2.7698,0;3.4574,-2.7601,0;4.3166,-4.2675,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;5.1928,-3.775,0;2.5941,-2.2553,0;4.3081,-5.2675,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.3268,-1.7624,0;3.0141,-4.007,0;5.6261,-2.521,0;5.6244,-4.0274,0;2.1597,-2.5029,0;
Duplicates	CHEMBL5197782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197782.sdf