CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189846_p0 (2531980)

Formula C₁₇H₁₅FN₂O₄

MW 330.32

InChIKey NOWYNXAZLURHPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 2.47

logP 2.7302

PSA 62.06

MR 84.5005

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.05334

PM7_Total_Energy_ev -4307.02684

PM7_Electronic_Energy_ev -29796.98285

PM7_Dipole_Debye 4.92283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 334.87

PM7_COSMO_Volue_cubic_ang 370.05

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.5478719185423366

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

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

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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5189846_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p0.sdf

Formula	C₁₇H₁₅FN₂O₄
MW	330.32
InChIKey	NOWYNXAZLURHPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	2.47
logP	2.7302
PSA	62.06
MR	84.5005
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.05334
PM7_Total_Energy_ev	-4307.02684
PM7_Electronic_Energy_ev	-29796.98285
PM7_Dipole_Debye	4.92283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	334.87
PM7_COSMO_Volue_cubic_ang	370.05
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.5478719185423366
OPENEYE_Name	(7-fluoroimidazo[1,2-a]pyridin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c(n2)cc(cc3)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1cn2c(n1)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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5189846_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189846_p0.sdf