CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189846_p7 (2531981)

Formula C₁₇H₁₆FN₂O₄

MW 331.32

InChIKey NOWYNXAZLURHPD-DQKAPFOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

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 2.8

logP 2.9444

PSA 64.96

MR 85.4632

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.93833

PM7_Total_Energy_ev -4313.79279

PM7_Electronic_Energy_ev -30254.99584

PM7_Dipole_Debye 10.31684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.836

PM7_LUMO_Energy_ev -5.408

PM7_COSMO_Area_square_ang 337.21

PM7_COSMO_Volue_cubic_ang 374.14

PM7_Electron_Affinity_ev 5.408

PM7_Ionization_Energy_ev 11.836

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -8.622

PM7_Electronigativity_ev 8.622

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 11.564854387056627

OPENEYE_Name (7-fluoroimidazo[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)F

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1cn2c([nH]1)cc(cc2)F

InChI 1/C17H15FN2O4/c1-22-13-6-10(7-14(23-2)17(13)24-3)16(21)12-9-20-5-4-11(18)8-15(20)19-12/h4-9H,1-3H3/p+1/fC17H16FN2O4/h19H/q+1

InChI_3D 1S/C17H16FN2O4/c1-22-13-6-10(7-14(23-2)17(13)24-3)16(21)12-9-20-5-4-11(18)8-15(20)19-12/h4-9,19H,1-3H3

AuxInfo 1/1/N:15,16,17,11,12,1,2,10,3,4,13,8,5,6,9,14,7,24,18,19,20,21,22,23/E:(1,2)(6,7)(13,14)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCN+NOOOOFHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;;s9;;d11;d10s11;s4s8;;;;s8d9;s3s9s12;d14;s5s15;s6s16;s7s17;s13;s1;s2;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/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;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;-.8653,-1.507,0;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 CHEMBL5189846_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p7.sdf

Formula	C₁₇H₁₆FN₂O₄
MW	331.32
InChIKey	NOWYNXAZLURHPD-DQKAPFOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
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	2.8
logP	2.9444
PSA	64.96
MR	85.4632
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.93833
PM7_Total_Energy_ev	-4313.79279
PM7_Electronic_Energy_ev	-30254.99584
PM7_Dipole_Debye	10.31684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.836
PM7_LUMO_Energy_ev	-5.408
PM7_COSMO_Area_square_ang	337.21
PM7_COSMO_Volue_cubic_ang	374.14
PM7_Electron_Affinity_ev	5.408
PM7_Ionization_Energy_ev	11.836
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-8.622
PM7_Electronigativity_ev	8.622
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	11.564854387056627
OPENEYE_Name	(7-fluoroimidazo[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)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1cn2c([nH]1)cc(cc2)F
InChI	1/C17H15FN2O4/c1-22-13-6-10(7-14(23-2)17(13)24-3)16(21)12-9-20-5-4-11(18)8-15(20)19-12/h4-9H,1-3H3/p+1/fC17H16FN2O4/h19H/q+1
InChI_3D	1S/C17H16FN2O4/c1-22-13-6-10(7-14(23-2)17(13)24-3)16(21)12-9-20-5-4-11(18)8-15(20)19-12/h4-9,19H,1-3H3
AuxInfo	1/1/N:15,16,17,11,12,1,2,10,3,4,13,8,5,6,9,14,7,24,18,19,20,21,22,23/E:(1,2)(6,7)(13,14)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCN+NOOOOFHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;;s9;;d11;d10s11;s4s8;;;;s8d9;s3s9s12;d14;s5s15;s6s16;s7s17;s13;s1;s2;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/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;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;-.8653,-1.507,0;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	CHEMBL5189846_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p7.sdf