CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198540 (2541463)

Formula C₁₈H₁₄F₆N₄O

MW 416.33

InChIKey SMJRNCBTFYGPSJ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.8433

PSA 61.02

MR 96.1184

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.2014

PM7_Total_Energy_ev -6234.23458

PM7_Electronic_Energy_ev -41996.59194

PM7_Dipole_Debye 4.57747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 384.32

PM7_COSMO_Volue_cubic_ang 424.78

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 6.632

PM7_Global_Hardness_ev 3.316

PM7_Global_Softness_ev 0.30156815440289503

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.829

PM7_Electrophilicity_ev 3.2058686670687577

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

SMILES c1cc(ncc1N(C)C)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F

Canonical_SMILES CN(c1ccc(nc1)Nc1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F)C

InChI 1/C18H14F6N4O/c1-28(2)10-3-4-15(25-8-10)27-12-6-9(17(19,20)21)5-11-16(12)13(29)7-14(26-11)18(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,29)/f/h26-27H

InChI_3D 1S/C18H14F6N4O/c1-28(2)10-3-4-15(25-8-10)27-12-6-9(17(19,20)21)5-11-16(12)13(29)7-14(26-11)18(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,29)

AuxInfo 1/1/N:15,16,1,2,3,4,12,5,7,9,8,10,13,14,11,6,17,18,24,25,26,27,28,29,19,20,21,22,23/E:(1,2)(19,20,21)(22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s3d6;s1d5;d4s6;s2;;s6s12;d12;;;s7;s14;s5d11;s8s14;s10s11;s9s15s16;d13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s20;s21;/rC:-.8552,-3.5064,0;.0103,-3.0054,0;.8707,1.5185,0;;-1.7287,-2.0072,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-1.7247,-3.0124,0;.8707,-.4993,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-2.5825,-4.5171,0;-3.4567,-3.0219,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8633,-1.496,0;2.6125,1.5125,0;.8718,-1.4993,0;-2.5879,-3.5171,0;2.5983,-1.5053,0;-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;-2.0825,-4.5144,0;-3.0825,-4.5198,0;-2.5797,-5.0171,0;-3.7043,-3.4562,0;-3.2091,-2.5875,0;-3.8911,-2.7742,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates CHEMBL5198540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198540.sdf

Formula	C₁₈H₁₄F₆N₄O
MW	416.33
InChIKey	SMJRNCBTFYGPSJ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.8433
PSA	61.02
MR	96.1184
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.2014
PM7_Total_Energy_ev	-6234.23458
PM7_Electronic_Energy_ev	-41996.59194
PM7_Dipole_Debye	4.57747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	384.32
PM7_COSMO_Volue_cubic_ang	424.78
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	6.632
PM7_Global_Hardness_ev	3.316
PM7_Global_Softness_ev	0.30156815440289503
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.829
PM7_Electrophilicity_ev	3.2058686670687577
OPENEYE_Name	5-[[5-(dimethylamino)-2-pyridyl]amino]-2,7-bis(trifluoromethyl)-1~{H}-quinolin-4-one
SMILES	c1cc(ncc1N(C)C)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	CN(c1ccc(nc1)Nc1cc(cc2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F)C
InChI	1/C18H14F6N4O/c1-28(2)10-3-4-15(25-8-10)27-12-6-9(17(19,20)21)5-11-16(12)13(29)7-14(26-11)18(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,29)/f/h26-27H
InChI_3D	1S/C18H14F6N4O/c1-28(2)10-3-4-15(25-8-10)27-12-6-9(17(19,20)21)5-11-16(12)13(29)7-14(26-11)18(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,29)
AuxInfo	1/1/N:15,16,1,2,3,4,12,5,7,9,8,10,13,14,11,6,17,18,24,25,26,27,28,29,19,20,21,22,23/E:(1,2)(19,20,21)(22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s3d6;s1d5;d4s6;s2;;s6s12;d12;;;s7;s14;s5d11;s8s14;s10s11;s9s15s16;d13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s20;s21;/rC:-.8552,-3.5064,0;.0103,-3.0054,0;.8707,1.5185,0;;-1.7287,-2.0072,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;-1.7247,-3.0124,0;.8707,-.4993,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-2.5825,-4.5171,0;-3.4567,-3.0219,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8633,-1.496,0;2.6125,1.5125,0;.8718,-1.4993,0;-2.5879,-3.5171,0;2.5983,-1.5053,0;-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;-2.0825,-4.5144,0;-3.0825,-4.5198,0;-2.5797,-5.0171,0;-3.7043,-3.4562,0;-3.2091,-2.5875,0;-3.8911,-2.7742,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	CHEMBL5198540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198540.sdf