CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187243 (2529139)

Formula C₁₃H₈F₃N₅O₂

MW 323.24

InChIKey IDQKDAKAFXTENK-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.6553

PSA 96.7

MR 72.6954

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.72169

PM7_Total_Energy_ev -4621.18392

PM7_Electronic_Energy_ev -27694.50767

PM7_Dipole_Debye 5.69529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -2.084

PM7_COSMO_Area_square_ang 301.14

PM7_COSMO_Volue_cubic_ang 323.61

PM7_Electron_Affinity_ev 2.084

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -5.734

PM7_Electronigativity_ev 5.734

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 4.503939178082192

OPENEYE_Name 3-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]-4~{H}-1,2,4-oxadiazol-5-one

SMILES c1cc(ccc1C(F)(F)F)Nc2c(nccn2)c3noc(=O)[nH]3

Canonical_SMILES O=c1onc([nH]1)c1nccnc1Nc1ccc(cc1)C(F)(F)F

InChI 1/C13H8F3N5O2/c14-13(15,16)7-1-3-8(4-2-7)19-10-9(17-5-6-18-10)11-20-12(22)23-21-11/h1-6H,(H,18,19)(H,20,21,22)/f/h19-20H

InChI_3D 1S/C13H8F3N5O2/c14-13(15,16)7-1-3-8(4-2-7)19-10-9(17-5-6-18-10)11-20-12(22)23-21-11/h1-6H,(H,18,19)(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,21,22,23,14,15,18,17,16,19,20/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;s9;;s7;s5d9;s6d10;d11;s11s12;s8s10;d12;s12s16;s13;s13;s13;s1;s2;s3;s4;s5;s6;s17;s18;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;0,1.0051,0;2.611,4.513,0;2.6052,2.5026,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;3.6803,-1.7053,0;2.6139,5.513,0;.8674,-.4976,0;.8674,1.5126,0;3.5152,-.094,0;2.7022,-1.4975,0;2.6023,1.5026,0;4.0843,-2.6201,0;4.1857,-.842,0;3.6139,5.5101,0;1.6139,5.5159,0;2.6167,6.513,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3302,-1.8316,0;3.0346,1.2513,0;

Duplicates CHEMBL5187243

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187243.sdf

Formula	C₁₃H₈F₃N₅O₂
MW	323.24
InChIKey	IDQKDAKAFXTENK-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.6553
PSA	96.7
MR	72.6954
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.72169
PM7_Total_Energy_ev	-4621.18392
PM7_Electronic_Energy_ev	-27694.50767
PM7_Dipole_Debye	5.69529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-2.084
PM7_COSMO_Area_square_ang	301.14
PM7_COSMO_Volue_cubic_ang	323.61
PM7_Electron_Affinity_ev	2.084
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-5.734
PM7_Electronigativity_ev	5.734
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	4.503939178082192
OPENEYE_Name	3-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]-4~{H}-1,2,4-oxadiazol-5-one
SMILES	c1cc(ccc1C(F)(F)F)Nc2c(nccn2)c3noc(=O)[nH]3
Canonical_SMILES	O=c1onc([nH]1)c1nccnc1Nc1ccc(cc1)C(F)(F)F
InChI	1/C13H8F3N5O2/c14-13(15,16)7-1-3-8(4-2-7)19-10-9(17-5-6-18-10)11-20-12(22)23-21-11/h1-6H,(H,18,19)(H,20,21,22)/f/h19-20H
InChI_3D	1S/C13H8F3N5O2/c14-13(15,16)7-1-3-8(4-2-7)19-10-9(17-5-6-18-10)11-20-12(22)23-21-11/h1-6H,(H,18,19)(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,21,22,23,14,15,18,17,16,19,20/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;s9;;s7;s5d9;s6d10;d11;s11s12;s8s10;d12;s12s16;s13;s13;s13;s1;s2;s3;s4;s5;s6;s17;s18;/rC:1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;;0,1.0051,0;2.611,4.513,0;2.6052,2.5026,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;3.6803,-1.7053,0;2.6139,5.513,0;.8674,-.4976,0;.8674,1.5126,0;3.5152,-.094,0;2.7022,-1.4975,0;2.6023,1.5026,0;4.0843,-2.6201,0;4.1857,-.842,0;3.6139,5.5101,0;1.6139,5.5159,0;2.6167,6.513,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3302,-1.8316,0;3.0346,1.2513,0;
Duplicates	CHEMBL5187243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187243.sdf