CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191344_p7 (2533659)

Formula C₁₈H₁₆F₃N₂O₄

MW 381.33

InChIKey HOGMGIIGYQRKTG-PQJAKHSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.8241

PSA 64.96

MR 90.5072

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.85804

PM7_Total_Energy_ev -5368.51624

PM7_Electronic_Energy_ev -37237.23112

PM7_Dipole_Debye 5.30476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.884

PM7_LUMO_Energy_ev -5.626

PM7_COSMO_Area_square_ang 368.41

PM7_COSMO_Volue_cubic_ang 412.84

PM7_Electron_Affinity_ev 5.626

PM7_Ionization_Energy_ev 11.884

PM7_Energy_Gap_ev 6.258

PM7_Global_Hardness_ev 3.129

PM7_Global_Softness_ev 0.31959092361776925

PM7_Chemical_Potential_ev -8.755

PM7_Electronigativity_ev 8.755

PM7_Back_Donation_Energy_ev -0.78225

PM7_Electrophilicity_ev 12.248326142537552

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

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c([nH+]2)cc(cc3)C(F)(F)F

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1cn2c([nH]1)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/p+1/fC18H16F3N2O4/h22H/q+1

InChI_3D 1S/C18H16F3N2O4/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/h4-9,22H,1-3H3

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCN+NOOOOFFFHHHHHHHHHHHHHHHH/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;s19;/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;2.8483,-1.7939,0;

Duplicates CHEMBL5191344_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p7.sdf

Formula	C₁₈H₁₆F₃N₂O₄
MW	381.33
InChIKey	HOGMGIIGYQRKTG-PQJAKHSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.8241
PSA	64.96
MR	90.5072
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.85804
PM7_Total_Energy_ev	-5368.51624
PM7_Electronic_Energy_ev	-37237.23112
PM7_Dipole_Debye	5.30476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.884
PM7_LUMO_Energy_ev	-5.626
PM7_COSMO_Area_square_ang	368.41
PM7_COSMO_Volue_cubic_ang	412.84
PM7_Electron_Affinity_ev	5.626
PM7_Ionization_Energy_ev	11.884
PM7_Energy_Gap_ev	6.258
PM7_Global_Hardness_ev	3.129
PM7_Global_Softness_ev	0.31959092361776925
PM7_Chemical_Potential_ev	-8.755
PM7_Electronigativity_ev	8.755
PM7_Back_Donation_Energy_ev	-0.78225
PM7_Electrophilicity_ev	12.248326142537552
OPENEYE_Name	[7-(trifluoromethyl)imidazo[1,2-a]pyridin-1-ium-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c([nH+]2)cc(cc3)C(F)(F)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1cn2c([nH]1)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/p+1/fC18H16F3N2O4/h22H/q+1
InChI_3D	1S/C18H16F3N2O4/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/h4-9,22H,1-3H3
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCN+NOOOOFFFHHHHHHHHHHHHHHHH/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;s19;/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;2.8483,-1.7939,0;
Duplicates	CHEMBL5191344_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191344_p7.sdf