CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187512 (2529434)

Formula C₁₇H₈F₈N₂O

MW 408.26

InChIKey GXKLUXAAKHXNSR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.6605

PSA 44.89

MR 84.0324

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.15805

PM7_Total_Energy_ev -6589.58903

PM7_Electronic_Energy_ev -40552.31691

PM7_Dipole_Debye 3.81154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 351.46

PM7_COSMO_Volue_cubic_ang 391.4

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -5.4015

PM7_Electronigativity_ev 5.4015

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.998383205426888

OPENEYE_Name 5-(3,4-difluoroanilino)-2,7-bis(trifluoromethyl)-1~{H}-quinolin-4-one

SMILES c1cc(c(cc1Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F)F)F

Canonical_SMILES Fc1ccc(cc1F)Nc1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F

InChI 1/C17H8F8N2O/c18-9-2-1-8(5-10(9)19)26-11-3-7(16(20,21)22)4-12-15(11)13(28)6-14(27-12)17(23,24)25/h1-6,26H,(H,27,28)/f/h27H

InChI_3D 1S/C17H8F8N2O/c18-9-2-1-8(5-10(9)19)26-11-3-7(16(20,21)22)4-12-15(11)13(28)6-14(27-12)17(23,24)25/h1-6,26H,(H,27,28)

AuxInfo 1/1/N:1,2,4,3,5,13,7,9,11,12,10,8,14,15,6,16,17,21,22,23,24,25,26,27,28,19,18,20/E:(20,21,22)(23,24,25)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFFFFFFHHHHHHHH/rB:d1;;;;;d3s4;s3d6;s1d5;d4s6;s2;s5d11;;s6s13;d13;s7;s15;s8s15;s9s10;d14;s11;s12;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s13;s18;s19;/rC:-.6432,-3.376,0;-1.5065,-3.8807,0;.8707,1.5185,0;;-1.5146,-1.8755,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-.6428,-2.3759,0;.8707,-.4993,0;-2.3783,-3.3803,0;-2.3868,-2.3751,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-3.2416,-3.885,0;-3.2541,-1.8773,0;-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;-.2096,-3.6249,0;-1.5046,-4.3807,0;.8707,2.0185,0;-.4326,-.2506,0;-1.5144,-1.3755,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates CHEMBL5187512

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187512.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187512.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187512.sdf

Formula	C₁₇H₈F₈N₂O
MW	408.26
InChIKey	GXKLUXAAKHXNSR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.6605
PSA	44.89
MR	84.0324
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.15805
PM7_Total_Energy_ev	-6589.58903
PM7_Electronic_Energy_ev	-40552.31691
PM7_Dipole_Debye	3.81154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	351.46
PM7_COSMO_Volue_cubic_ang	391.4
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-5.4015
PM7_Electronigativity_ev	5.4015
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.998383205426888
OPENEYE_Name	5-(3,4-difluoroanilino)-2,7-bis(trifluoromethyl)-1~{H}-quinolin-4-one
SMILES	c1cc(c(cc1Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F)F)F
Canonical_SMILES	Fc1ccc(cc1F)Nc1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F
InChI	1/C17H8F8N2O/c18-9-2-1-8(5-10(9)19)26-11-3-7(16(20,21)22)4-12-15(11)13(28)6-14(27-12)17(23,24)25/h1-6,26H,(H,27,28)/f/h27H
InChI_3D	1S/C17H8F8N2O/c18-9-2-1-8(5-10(9)19)26-11-3-7(16(20,21)22)4-12-15(11)13(28)6-14(27-12)17(23,24)25/h1-6,26H,(H,27,28)
AuxInfo	1/1/N:1,2,4,3,5,13,7,9,11,12,10,8,14,15,6,16,17,21,22,23,24,25,26,27,28,19,18,20/E:(20,21,22)(23,24,25)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFFFFFFHHHHHHHH/rB:d1;;;;;d3s4;s3d6;s1d5;d4s6;s2;s5d11;;s6s13;d13;s7;s15;s8s15;s9s10;d14;s11;s12;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s13;s18;s19;/rC:-.6432,-3.376,0;-1.5065,-3.8807,0;.8707,1.5185,0;;-1.5146,-1.8755,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-.6428,-2.3759,0;.8707,-.4993,0;-2.3783,-3.3803,0;-2.3868,-2.3751,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-3.2416,-3.885,0;-3.2541,-1.8773,0;-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;-.2096,-3.6249,0;-1.5046,-4.3807,0;.8707,2.0185,0;-.4326,-.2506,0;-1.5144,-1.3755,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	CHEMBL5187512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187512.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187512.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187512.sdf