CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106400_t0 (6738)

Formula C₁₁H₅F₃N₄O₂

MW 282.19

InChIKey FILVTRBSBKNUJU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.4042

PSA 84.93

MR 59.855

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.88844

PM7_Total_Energy_ev -4146.62557

PM7_Electronic_Energy_ev -22587.05569

PM7_Dipole_Debye 1.95695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev -3.014

PM7_COSMO_Area_square_ang 259.23

PM7_COSMO_Volue_cubic_ang 276.21

PM7_Electron_Affinity_ev 3.014

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -6.824

PM7_Electronigativity_ev 6.824

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 6.111151706036745

OPENEYE_Name 6-[4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1cc(ccc1c2c(nc3c(n2)non3)O)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)c1nc2nonc2nc1O)(F)F

InChI 1/C11H5F3N4O2/c12-11(13,14)6-3-1-5(2-4-6)7-10(19)16-9-8(15-7)17-20-18-9/h1-4H,(H,16,18,19)/f/h19H

InChI_3D 1S/C11H5F3N4O2/c12-11(13,14)6-3-1-5(2-4-6)7-10(19)16-9-8(15-7)17-20-18-9/h1-4H,(H,16,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,18,19,20,12,13,14,15,17,16/E:(1,2)(3,4)(12,13,14)/F:m/E:m/rA:25nCCCCCCCCCCCNNNNOOFFFHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;s6;d7s8;s9d10;d8;d9;s14s15;s10;s11;s11;s11;s1;s2;s3;s4;s17;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4789,1.9951,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.9764,1.1276,0;-2.9815,2.8626,0;-4.3464,2.4926,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;

Duplicates CHEMBL106400_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t0.sdf

Formula	C₁₁H₅F₃N₄O₂
MW	282.19
InChIKey	FILVTRBSBKNUJU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.4042
PSA	84.93
MR	59.855
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.88844
PM7_Total_Energy_ev	-4146.62557
PM7_Electronic_Energy_ev	-22587.05569
PM7_Dipole_Debye	1.95695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	-3.014
PM7_COSMO_Area_square_ang	259.23
PM7_COSMO_Volue_cubic_ang	276.21
PM7_Electron_Affinity_ev	3.014
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-6.824
PM7_Electronigativity_ev	6.824
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	6.111151706036745
OPENEYE_Name	6-[4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)c1nc2nonc2nc1O)(F)F
InChI	1/C11H5F3N4O2/c12-11(13,14)6-3-1-5(2-4-6)7-10(19)16-9-8(15-7)17-20-18-9/h1-4H,(H,16,18,19)/f/h19H
InChI_3D	1S/C11H5F3N4O2/c12-11(13,14)6-3-1-5(2-4-6)7-10(19)16-9-8(15-7)17-20-18-9/h1-4H,(H,16,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,18,19,20,12,13,14,15,17,16/E:(1,2)(3,4)(12,13,14)/F:m/E:m/rA:25nCCCCCCCCCCCNNNNOOFFFHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;s6;d7s8;s9d10;d8;d9;s14s15;s10;s11;s11;s11;s1;s2;s3;s4;s17;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4789,1.9951,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.9764,1.1276,0;-2.9815,2.8626,0;-4.3464,2.4926,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-.8646,-2.007,0;
Duplicates	CHEMBL106400_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t0.sdf