CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196325 (2539093)

Formula C₂₀H₁₆F₃N₅O₂

MW 415.38

InChIKey JRSLNDNGROPYDZ-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.1424

PSA 105.23

MR 105.773

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.77566

PM7_Total_Energy_ev -5589.6085

PM7_Electronic_Energy_ev -39523.45524

PM7_Dipole_Debye 3.09696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.633

PM7_COSMO_Area_square_ang 407.75

PM7_COSMO_Volue_cubic_ang 450.58

PM7_Electron_Affinity_ev 1.633

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -5.4805

PM7_Electronigativity_ev 5.4805

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.903298278102664

OPENEYE_Name [4-[5-amino-6-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-yl]phenyl]-(3-hydroxyazetidin-1-yl)methanone

SMILES c1cc(ccc1c2cnc(c(n2)c3ccc(nc3)C(F)(F)F)N)C(=O)N4CC(C4)O

Canonical_SMILES OC1CN(C1)C(=O)c1ccc(cc1)c1cnc(c(n1)c1ccc(nc1)C(F)(F)F)N

InChI 1/C20H16F3N5O2/c21-20(22,23)16-6-5-13(7-25-16)17-18(24)26-8-15(27-17)11-1-3-12(4-2-11)19(30)28-9-14(29)10-28/h1-8,14,29H,9-10H2,(H2,24,26)/f/h24H2

InChI_3D 1S/C20H16F3N5O2/c21-20(22,23)16-6-5-13(7-25-16)17-18(24)26-8-15(27-17)11-1-3-12(4-2-11)19(30)28-9-14(29)10-28/h1-8,14,29H,9-10H2,(H2,24,26)

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,17,18,9,11,10,19,12,14,13,15,16,20,28,29,30,25,21,22,23,24,27,26/E:(1,2)(3,4)(9,10)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;s4d5;d8s9;s10;s6;s13;s11;;;s17s18;s14;s7d14;s8d15;s12d13;s16s17s18;s15;d16;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s25;s25;s27;/rC:5.1982,-.0041,0;4.3287,1.4973,0;;6.0681,.4996,0;5.1986,2.001,0;-.8675,.4975,0;.8675,1.5027,0;3.4675,-1.009,0;4.333,.4973,0;.8675,.4975,0;6.0727,1.5048,0;3.4676,-.0039,0;1.7328,-.0038,0;-.8675,1.5027,0;1.7327,-1.0089,0;6.9381,2.0059,0;8.7703,1.7671,0;8.0648,.5415,0;9.0303,.8016,0;-1.735,2.0001,0;0,2.0104,0;2.6001,-1.5164,0;2.6002,.4938,0;7.8047,1.507,0;.8652,-1.5063,0;6.9368,3.0059,0;9.2904,-.164,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;5.1982,-.5041,0;3.895,1.7461,0;0,-.5,0;6.5007,.2489,0;5.1965,2.501,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9012,-1.2577,0;9.253,1.8971,0;8.6402,2.2499,0;7.582,.4115,0;8.1949,.0587,0;9.5131,.9316,0;.8638,-2.0063,0;.433,-1.255,0;9.7735,-.2928,0;

Duplicates CHEMBL5196325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196325.sdf

Formula	C₂₀H₁₆F₃N₅O₂
MW	415.38
InChIKey	JRSLNDNGROPYDZ-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.1424
PSA	105.23
MR	105.773
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.77566
PM7_Total_Energy_ev	-5589.6085
PM7_Electronic_Energy_ev	-39523.45524
PM7_Dipole_Debye	3.09696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.633
PM7_COSMO_Area_square_ang	407.75
PM7_COSMO_Volue_cubic_ang	450.58
PM7_Electron_Affinity_ev	1.633
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-5.4805
PM7_Electronigativity_ev	5.4805
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.903298278102664
OPENEYE_Name	[4-[5-amino-6-[6-(trifluoromethyl)-3-pyridyl]pyrazin-2-yl]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILES	c1cc(ccc1c2cnc(c(n2)c3ccc(nc3)C(F)(F)F)N)C(=O)N4CC(C4)O
Canonical_SMILES	OC1CN(C1)C(=O)c1ccc(cc1)c1cnc(c(n1)c1ccc(nc1)C(F)(F)F)N
InChI	1/C20H16F3N5O2/c21-20(22,23)16-6-5-13(7-25-16)17-18(24)26-8-15(27-17)11-1-3-12(4-2-11)19(30)28-9-14(29)10-28/h1-8,14,29H,9-10H2,(H2,24,26)/f/h24H2
InChI_3D	1S/C20H16F3N5O2/c21-20(22,23)16-6-5-13(7-25-16)17-18(24)26-8-15(27-17)11-1-3-12(4-2-11)19(30)28-9-14(29)10-28/h1-8,14,29H,9-10H2,(H2,24,26)
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,17,18,9,11,10,19,12,14,13,15,16,20,28,29,30,25,21,22,23,24,27,26/E:(1,2)(3,4)(9,10)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3d7;s4d5;d8s9;s10;s6;s13;s11;;;s17s18;s14;s7d14;s8d15;s12d13;s16s17s18;s15;d16;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s25;s25;s27;/rC:5.1982,-.0041,0;4.3287,1.4973,0;;6.0681,.4996,0;5.1986,2.001,0;-.8675,.4975,0;.8675,1.5027,0;3.4675,-1.009,0;4.333,.4973,0;.8675,.4975,0;6.0727,1.5048,0;3.4676,-.0039,0;1.7328,-.0038,0;-.8675,1.5027,0;1.7327,-1.0089,0;6.9381,2.0059,0;8.7703,1.7671,0;8.0648,.5415,0;9.0303,.8016,0;-1.735,2.0001,0;0,2.0104,0;2.6001,-1.5164,0;2.6002,.4938,0;7.8047,1.507,0;.8652,-1.5063,0;6.9368,3.0059,0;9.2904,-.164,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;5.1982,-.5041,0;3.895,1.7461,0;0,-.5,0;6.5007,.2489,0;5.1965,2.501,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9012,-1.2577,0;9.253,1.8971,0;8.6402,2.2499,0;7.582,.4115,0;8.1949,.0587,0;9.5131,.9316,0;.8638,-2.0063,0;.433,-1.255,0;9.7735,-.2928,0;
Duplicates	CHEMBL5196325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196325.sdf