CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100959 (1011)

Formula C₁₅H₁₁F₃N₄O

MW 320.28

InChIKey WWQKAOKBUZCUNK-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.3027

PSA 73.8

MR 76.9424

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.4724

PM7_Total_Energy_ev -4427.7734

PM7_Electronic_Energy_ev -28184.23481

PM7_Dipole_Debye 6.29608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 304.94

PM7_COSMO_Volue_cubic_ang 340.39

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -5.6585

PM7_Electronigativity_ev 5.6585

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 3.77177785958299

OPENEYE_Name 2-[2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]acetamide

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)C(F)(F)F)CC(=O)N

Canonical_SMILES NC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)C(F)(F)F

InChI 1/C15H11F3N4O/c16-15(17,18)10-5-3-9(4-6-10)13-21-11-2-1-7-20-14(11)22(13)8-12(19)23/h1-7H,8H2,(H2,19,23)/f/h19H2

InChI_3D 1S/C15H11F3N4O/c16-15(17,18)10-5-3-9(4-6-10)13-21-11-2-1-7-20-14(11)22(13)8-12(19)23/h1-7H,8H2,(H2,19,23)

AuxInfo 1/1/N:1,6,2,3,4,5,7,14,8,9,10,13,12,11,15,21,22,23,19,16,17,18,20/E:(3,4)(5,6)(16,17,18)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d10;s8;;s13;s9;d7s11;s10d12;s11s12s14;s13;d13;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s19;s19;/rC:;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;7.2962,-.5034,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;7.2961,.4966,0;7.2963,-1.5034,0;8.2962,-.5033,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;

Duplicates CHEMBL100959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100959.sdf

Formula	C₁₅H₁₁F₃N₄O
MW	320.28
InChIKey	WWQKAOKBUZCUNK-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.3027
PSA	73.8
MR	76.9424
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.4724
PM7_Total_Energy_ev	-4427.7734
PM7_Electronic_Energy_ev	-28184.23481
PM7_Dipole_Debye	6.29608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	304.94
PM7_COSMO_Volue_cubic_ang	340.39
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-5.6585
PM7_Electronigativity_ev	5.6585
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	3.77177785958299
OPENEYE_Name	2-[2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)C(F)(F)F)CC(=O)N
Canonical_SMILES	NC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)C(F)(F)F
InChI	1/C15H11F3N4O/c16-15(17,18)10-5-3-9(4-6-10)13-21-11-2-1-7-20-14(11)22(13)8-12(19)23/h1-7H,8H2,(H2,19,23)/f/h19H2
InChI_3D	1S/C15H11F3N4O/c16-15(17,18)10-5-3-9(4-6-10)13-21-11-2-1-7-20-14(11)22(13)8-12(19)23/h1-7H,8H2,(H2,19,23)
AuxInfo	1/1/N:1,6,2,3,4,5,7,14,8,9,10,13,12,11,15,21,22,23,19,16,17,18,20/E:(3,4)(5,6)(16,17,18)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d10;s8;;s13;s9;d7s11;s10d12;s11s12s14;s13;d13;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s19;s19;/rC:;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;7.2962,-.5034,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;7.2961,.4966,0;7.2963,-1.5034,0;8.2962,-.5033,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4327,-1.2564,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;
Duplicates	CHEMBL100959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100959.sdf