CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195165 (2537848)

Formula C₁₇H₈F₉N₃O

MW 441.27

InChIKey RYODTJWRFFACTO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 40

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 4.24

logP 5.7961

PSA 57.78

MR 86.9134

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.19849

PM7_Total_Energy_ev -7242.22195

PM7_Electronic_Energy_ev -45283.84208

PM7_Dipole_Debye 4.10669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 375.67

PM7_COSMO_Volue_cubic_ang 417.08

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.577

PM7_Electronigativity_ev 5.577

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 4.163712048192771

OPENEYE_Name 2,7-bis(trifluoromethyl)-5-[[5-(trifluoromethyl)-2-pyridyl]amino]-1~{H}-quinolin-4-one

SMILES c1cc(ncc1C(F)(F)F)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=c1cc([nH]c2c1c(Nc1ccc(cn1)C(F)(F)F)cc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C17H8F9N3O/c18-15(19,20)7-1-2-13(27-6-7)29-10-4-8(16(21,22)23)3-9-14(10)11(30)5-12(28-9)17(24,25)26/h1-6H,(H,27,29)(H,28,30)/f/h28-29H

InChI_3D 1S/C17H8F9N3O/c18-15(19,20)7-1-2-13(27-6-7)29-10-4-8(16(21,22)23)3-9-14(10)11(30)5-12(28-9)17(24,25)26/h1-6H,(H,27,29)(H,28,30)

AuxInfo 1/1/N:1,2,3,4,12,5,7,8,9,10,13,14,11,6,15,16,17,22,23,24,25,26,27,28,29,30,18,19,20,21/E:(18,19,20)(21,22,23)(24,25,26)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFFFFFFFFFHHHHHHHH/rB:d1;;;;;s1d5;d3s4;s3d6;d4s6;s2;;s6s12;d12;s7;s8;s14;s5d11;s9s14;s10s11;d13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s12;s19;s20;/rC:-.8552,-3.5064,0;.0103,-3.0054,0;.8707,1.5185,0;;-1.7287,-2.0072,0;1.7371,0,0;-1.7247,-3.0124,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-2.5879,-3.5171,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8633,-1.496,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-3.0927,-2.6538,0;-2.0832,-4.3804,0;-3.4512,-4.0219,0;-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;-.8532,-4.0064,0;.444,-3.2543,0;.8707,2.0185,0;-.4326,-.2506,0;-2.1635,-1.7602,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates CHEMBL5195165

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195165.sdf

Formula	C₁₇H₈F₉N₃O
MW	441.27
InChIKey	RYODTJWRFFACTO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	40
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	4.24
logP	5.7961
PSA	57.78
MR	86.9134
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.19849
PM7_Total_Energy_ev	-7242.22195
PM7_Electronic_Energy_ev	-45283.84208
PM7_Dipole_Debye	4.10669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	375.67
PM7_COSMO_Volue_cubic_ang	417.08
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.577
PM7_Electronigativity_ev	5.577
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	4.163712048192771
OPENEYE_Name	2,7-bis(trifluoromethyl)-5-[[5-(trifluoromethyl)-2-pyridyl]amino]-1~{H}-quinolin-4-one
SMILES	c1cc(ncc1C(F)(F)F)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=c1cc([nH]c2c1c(Nc1ccc(cn1)C(F)(F)F)cc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C17H8F9N3O/c18-15(19,20)7-1-2-13(27-6-7)29-10-4-8(16(21,22)23)3-9-14(10)11(30)5-12(28-9)17(24,25)26/h1-6H,(H,27,29)(H,28,30)/f/h28-29H
InChI_3D	1S/C17H8F9N3O/c18-15(19,20)7-1-2-13(27-6-7)29-10-4-8(16(21,22)23)3-9-14(10)11(30)5-12(28-9)17(24,25)26/h1-6H,(H,27,29)(H,28,30)
AuxInfo	1/1/N:1,2,3,4,12,5,7,8,9,10,13,14,11,6,15,16,17,22,23,24,25,26,27,28,29,30,18,19,20,21/E:(18,19,20)(21,22,23)(24,25,26)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFFFFFFFFFHHHHHHHH/rB:d1;;;;;s1d5;d3s4;s3d6;d4s6;s2;;s6s12;d12;s7;s8;s14;s5d11;s9s14;s10s11;d13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s12;s19;s20;/rC:-.8552,-3.5064,0;.0103,-3.0054,0;.8707,1.5185,0;;-1.7287,-2.0072,0;1.7371,0,0;-1.7247,-3.0124,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-2.5879,-3.5171,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8633,-1.496,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-3.0927,-2.6538,0;-2.0832,-4.3804,0;-3.4512,-4.0219,0;-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;-.8532,-4.0064,0;.444,-3.2543,0;.8707,2.0185,0;-.4326,-.2506,0;-2.1635,-1.7602,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	CHEMBL5195165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195165.sdf