CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106400_t1 (6739)

Formula C₁₁H₅F₃N₄O₂

MW 282.19

InChIKey FILVTRBSBKNUJU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 1.9919

PSA 84.67

MR 60.6577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.33527

PM7_Total_Energy_ev -4147.34154

PM7_Electronic_Energy_ev -22583.86892

PM7_Dipole_Debye 2.67161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.55

PM7_LUMO_Energy_ev -2.462

PM7_COSMO_Area_square_ang 258.71

PM7_COSMO_Volue_cubic_ang 275.46

PM7_Electron_Affinity_ev 2.462

PM7_Ionization_Energy_ev 10.55

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -6.506

PM7_Electronigativity_ev 6.506

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 5.233436696340257

OPENEYE_Name 6-[4-(trifluoromethyl)phenyl]-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

SMILES c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)c1nc2nonc2[nH]c1=O)(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/h16H

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;s9s10;d8;d9;s14s15;d10;s11;s11;s11;s1;s2;s3;s4;s13;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4703,-2.0101,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-2.9691,-2.8754,0;-3.9715,-1.1447,0;-4.3356,-2.5113,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;.868,2.0137,0;

Duplicates CHEMBL106400_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t1.sdf

Formula	C₁₁H₅F₃N₄O₂
MW	282.19
InChIKey	FILVTRBSBKNUJU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	1.9919
PSA	84.67
MR	60.6577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.33527
PM7_Total_Energy_ev	-4147.34154
PM7_Electronic_Energy_ev	-22583.86892
PM7_Dipole_Debye	2.67161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.55
PM7_LUMO_Energy_ev	-2.462
PM7_COSMO_Area_square_ang	258.71
PM7_COSMO_Volue_cubic_ang	275.46
PM7_Electron_Affinity_ev	2.462
PM7_Ionization_Energy_ev	10.55
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-6.506
PM7_Electronigativity_ev	6.506
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	5.233436696340257
OPENEYE_Name	6-[4-(trifluoromethyl)phenyl]-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)c1nc2nonc2[nH]c1=O)(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/h16H
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;s9s10;d8;d9;s14s15;d10;s11;s11;s11;s1;s2;s3;s4;s13;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4703,-2.0101,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-2.9691,-2.8754,0;-3.9715,-1.1447,0;-4.3356,-2.5113,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;.868,2.0137,0;
Duplicates	CHEMBL106400_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106400_t1.sdf