CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191344_p0 (2533658)

Formula C₁₈H₁₅F₃N₂O₄

MW 380.33

InChIKey HOGMGIIGYQRKTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.6099

PSA 62.06

MR 89.5445

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.49913

PM7_Total_Energy_ev -5361.90803

PM7_Electronic_Energy_ev -36791.35222

PM7_Dipole_Debye 3.42236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 366.44

PM7_COSMO_Volue_cubic_ang 408.54

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.2855

PM7_Electronigativity_ev 5.2855

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 3.8076203148425787

OPENEYE_Name [7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c(n2)cc(cc3)C(F)(F)F

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1cn2c(n1)cc(cc2)C(F)(F)F

InChI 1/C18H15F3N2O4/c1-25-13-6-10(7-14(26-2)17(13)27-3)16(24)12-9-23-5-4-11(18(19,20)21)8-15(23)22-12/h4-9H,1-3H3

InChI_3D 1S/C18H15F3N2O4/c1-25-13-6-10(7-14(26-2)17(13)27-3)16(24)12-9-23-5-4-11(18(19,20)21)8-15(23)22-12/h4-9H,1-3H3

AuxInfo 1/0/N:15,16,17,11,12,1,2,10,3,4,13,8,5,6,9,14,7,18,25,26,27,19,20,21,22,23,24/E:(1,2)(6,7)(13,14)(19,20,21)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;;s9;;d11;d10s11;s4s8;;;;s13;s8d9;s3s9s12;d14;s5s15;s6s16;s7s17;s18;s18;s18;s1;s2;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.2832,1.2271,0;5.7858,.3597,0;2.6938,.311,0;4.7857,.3625,0;4.7857,2.0976,0;6.2883,1.2302,0;5.7908,2.1036,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;3.2831,2.9591,0;7.7908,2.0919,0;5.7907,3.8357,0;-.8653,-1.507,0;2.6938,-1.3184,0;1.736,0,0;4.7859,-1.3695,0;4.2831,2.9622,0;7.2883,1.2273,0;6.2908,2.9697,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;3.7832,1.2263,0;6.0352,-.0737,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;3.2846,2.4592,0;3.2816,3.4591,0;2.7831,2.9576,0;7.3585,2.3432,0;8.2231,1.8407,0;8.0421,2.5242,0;5.3577,3.5857,0;5.5407,4.2687,0;6.2237,4.0857,0;

Duplicates CHEMBL5191344_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p0.sdf

Formula	C₁₈H₁₅F₃N₂O₄
MW	380.33
InChIKey	HOGMGIIGYQRKTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.6099
PSA	62.06
MR	89.5445
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.49913
PM7_Total_Energy_ev	-5361.90803
PM7_Electronic_Energy_ev	-36791.35222
PM7_Dipole_Debye	3.42236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	366.44
PM7_COSMO_Volue_cubic_ang	408.54
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.2855
PM7_Electronigativity_ev	5.2855
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	3.8076203148425787
OPENEYE_Name	[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c(n2)cc(cc3)C(F)(F)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1cn2c(n1)cc(cc2)C(F)(F)F
InChI	1/C18H15F3N2O4/c1-25-13-6-10(7-14(26-2)17(13)27-3)16(24)12-9-23-5-4-11(18(19,20)21)8-15(23)22-12/h4-9H,1-3H3
InChI_3D	1S/C18H15F3N2O4/c1-25-13-6-10(7-14(26-2)17(13)27-3)16(24)12-9-23-5-4-11(18(19,20)21)8-15(23)22-12/h4-9H,1-3H3
AuxInfo	1/0/N:15,16,17,11,12,1,2,10,3,4,13,8,5,6,9,14,7,18,25,26,27,19,20,21,22,23,24/E:(1,2)(6,7)(13,14)(19,20,21)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;;s9;;d11;d10s11;s4s8;;;;s13;s8d9;s3s9s12;d14;s5s15;s6s16;s7s17;s18;s18;s18;s1;s2;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:4.2832,1.2271,0;5.7858,.3597,0;2.6938,.311,0;4.7857,.3625,0;4.7857,2.0976,0;6.2883,1.2302,0;5.7908,2.1036,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;3.2831,2.9591,0;7.7908,2.0919,0;5.7907,3.8357,0;-.8653,-1.507,0;2.6938,-1.3184,0;1.736,0,0;4.7859,-1.3695,0;4.2831,2.9622,0;7.2883,1.2273,0;6.2908,2.9697,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;3.7832,1.2263,0;6.0352,-.0737,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;3.2846,2.4592,0;3.2816,3.4591,0;2.7831,2.9576,0;7.3585,2.3432,0;8.2231,1.8407,0;8.0421,2.5242,0;5.3577,3.5857,0;5.5407,4.2687,0;6.2237,4.0857,0;
Duplicates	CHEMBL5191344_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p0.sdf