CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190679 (2532924)

Formula C₁₉H₁₇F₃N₆O₂

MW 418.38

InChIKey PDQWWZCYXKWWON-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.4671

PSA 96.17

MR 104.728

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.23278

PM7_Total_Energy_ev -5665.72064

PM7_Electronic_Energy_ev -42815.90313

PM7_Dipole_Debye 0.8874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 395.95

PM7_COSMO_Volue_cubic_ang 455.19

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.155004716981132

OPENEYE_Name ~{N}-[2-(3-hydroxyazetidin-1-yl)-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CC(C3)O)c4cnn(c4)C

Canonical_SMILES OC1CN(C1)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F

InChI 1/C19H17F3N6O2/c1-27-8-11(6-24-27)14-3-2-4-15(25-14)18(30)26-16-5-17(28-9-12(29)10-28)23-7-13(16)19(20,21)22/h2-8,12,29H,9-10H2,1H3,(H,23,26,30)/f/h26H

InChI_3D 1S/C19H17F3N6O2/c1-27-8-11(6-24-27)14-3-2-4-15(25-14)18(30)26-16-5-17(28-9-12(29)10-28)23-7-13(16)19(20,21)22/h2-8,12,29H,9-10H2,1H3,(H,23,26,30)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,15,16,8,17,9,11,12,10,13,14,19,28,29,30,20,21,22,25,23,24,27,26/E:(9,10)(20,21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;;s15s16;;s9;s6d13;d5;d11s12;s7s18s21;s13s15s16;s10s14;d14;s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4686,2.9925,0;-2.6478,1.5919,0;3.4775,4.9976,0;-1.8439,2.9957,0;-1.735,2.0001,0;2.6055,4.4976,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;4.3406,3.4925,0;1.735,2.0001,0;6.171,3.2405,0;5.4567,2.0201,0;6.4241,2.2732,0;-3.2333,4.1145,0;1.0913,5.3749,0;4.3495,4.4976,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;5.2036,2.9874,0;1.7379,3.0001,0;2.5995,1.4976,0;6.6772,1.3057,0;1.5926,6.2402,0;.59,4.5096,0;.226,5.8762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,2.4925,0;-2.7495,1.1024,0;3.4775,5.4976,0;-1.4734,3.3314,0;6.6547,3.3671,0;6.0444,3.7242,0;4.973,1.8935,0;5.5833,1.5364,0;6.9078,2.3997,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;7.1594,1.1735,0;

Duplicates CHEMBL5190679

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190679.sdf

Formula	C₁₉H₁₇F₃N₆O₂
MW	418.38
InChIKey	PDQWWZCYXKWWON-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.4671
PSA	96.17
MR	104.728
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.23278
PM7_Total_Energy_ev	-5665.72064
PM7_Electronic_Energy_ev	-42815.90313
PM7_Dipole_Debye	0.8874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	395.95
PM7_COSMO_Volue_cubic_ang	455.19
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.155004716981132
OPENEYE_Name	~{N}-[2-(3-hydroxyazetidin-1-yl)-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CC(C3)O)c4cnn(c4)C
Canonical_SMILES	OC1CN(C1)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F
InChI	1/C19H17F3N6O2/c1-27-8-11(6-24-27)14-3-2-4-15(25-14)18(30)26-16-5-17(28-9-12(29)10-28)23-7-13(16)19(20,21)22/h2-8,12,29H,9-10H2,1H3,(H,23,26,30)/f/h26H
InChI_3D	1S/C19H17F3N6O2/c1-27-8-11(6-24-27)14-3-2-4-15(25-14)18(30)26-16-5-17(28-9-12(29)10-28)23-7-13(16)19(20,21)22/h2-8,12,29H,9-10H2,1H3,(H,23,26,30)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,15,16,8,17,9,11,12,10,13,14,19,28,29,30,20,21,22,25,23,24,27,26/E:(9,10)(20,21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;;s15s16;;s9;s6d13;d5;d11s12;s7s18s21;s13s15s16;s10s14;d14;s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4686,2.9925,0;-2.6478,1.5919,0;3.4775,4.9976,0;-1.8439,2.9957,0;-1.735,2.0001,0;2.6055,4.4976,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;4.3406,3.4925,0;1.735,2.0001,0;6.171,3.2405,0;5.4567,2.0201,0;6.4241,2.2732,0;-3.2333,4.1145,0;1.0913,5.3749,0;4.3495,4.4976,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;5.2036,2.9874,0;1.7379,3.0001,0;2.5995,1.4976,0;6.6772,1.3057,0;1.5926,6.2402,0;.59,4.5096,0;.226,5.8762,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4664,2.4925,0;-2.7495,1.1024,0;3.4775,5.4976,0;-1.4734,3.3314,0;6.6547,3.3671,0;6.0444,3.7242,0;4.973,1.8935,0;5.5833,1.5364,0;6.9078,2.3997,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;7.1594,1.1735,0;
Duplicates	CHEMBL5190679
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190679.sdf