CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185987_p7 (2527805)

Formula C₂₀H₂₀FN₂O₂

MW 339.39

InChIKey SNLQEBIGSMSEKN-XGYMLJSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.4079

PSA 44.98

MR 102.387

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.74572

PM7_Total_Energy_ev -4146.43005

PM7_Electronic_Energy_ev -30766.13977

PM7_Dipole_Debye 12.35222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.153

PM7_LUMO_Energy_ev -4.557

PM7_COSMO_Area_square_ang 356.66

PM7_COSMO_Volue_cubic_ang 405.17

PM7_Electron_Affinity_ev 4.557

PM7_Ionization_Energy_ev 11.153

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -7.855

PM7_Electronigativity_ev 7.855

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 9.35430942995755

OPENEYE_Name (~{E})-3-[(1~{R},2~{S},4~{R})-5-(4-fluorophenyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C(=O)C=C[NH+]2CC3CC2CN3c4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)N1C[C@H]2C[C@@H]1C[NH+]2/C=C/C(=O)c1ccccc1O

InChI 1/C20H19FN2O2/c21-14-5-7-15(8-6-14)23-13-16-11-17(23)12-22(16)10-9-20(25)18-3-1-2-4-19(18)24/h1-10,16-17,24H,11-13H2/p+1/fC20H20FN2O2/h22H/q+1

InChI_3D 1S/C20H19FN2O2/c21-14-5-7-15(8-6-14)23-13-16-11-17(23)12-22(16)10-9-20(25)18-3-1-2-4-19(18)24/h1-10,16-17,24H,11-13H2/p+1/b10-9+/t16-,17-/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,8,4,5,13,14,16,18,17,12,10,19,20,9,11,15,25,22,21,24,23/E:(5,6)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;w13;s9s13;;;;s16s17;s16s18;s10s17s20;s14s18s19;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s24;s22;/rC:-7.3865,2.65,0;-7.0518,3.5924,0;-6.7421,1.8853,0;1.7306,.0063,0;.8664,-1.4981,0;-6.0627,3.7718,0;2.6022,-.4943,0;1.7381,-1.9988,0;-5.7531,2.0647,0;.8671,-.4981,0;-5.4084,3.0089,0;2.6104,-1.4995,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-5.4489,.3596,0;-4.4244,3.1874,0;3.4775,-1.9975,0;-7.8784,2.5608,0;-7.3756,3.9734,0;-6.9115,1.4148,0;1.7288,.5063,0;.4336,-1.7484,0;-5.8954,4.243,0;3.034,-.2421,0;1.7377,-2.4988,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-4.2557,3.6581,0;-1.9301,1.4872,0;

Duplicates CHEMBL5185987_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p7.sdf

Formula	C₂₀H₂₀FN₂O₂
MW	339.39
InChIKey	SNLQEBIGSMSEKN-XGYMLJSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.4079
PSA	44.98
MR	102.387
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.74572
PM7_Total_Energy_ev	-4146.43005
PM7_Electronic_Energy_ev	-30766.13977
PM7_Dipole_Debye	12.35222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.153
PM7_LUMO_Energy_ev	-4.557
PM7_COSMO_Area_square_ang	356.66
PM7_COSMO_Volue_cubic_ang	405.17
PM7_Electron_Affinity_ev	4.557
PM7_Ionization_Energy_ev	11.153
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-7.855
PM7_Electronigativity_ev	7.855
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	9.35430942995755
OPENEYE_Name	(~{E})-3-[(1~{R},2~{S},4~{R})-5-(4-fluorophenyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C(=O)C=C[NH+]2CC3CC2CN3c4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)N1C[C@H]2C[C@@H]1C[NH+]2/C=C/C(=O)c1ccccc1O
InChI	1/C20H19FN2O2/c21-14-5-7-15(8-6-14)23-13-16-11-17(23)12-22(16)10-9-20(25)18-3-1-2-4-19(18)24/h1-10,16-17,24H,11-13H2/p+1/fC20H20FN2O2/h22H/q+1
InChI_3D	1S/C20H19FN2O2/c21-14-5-7-15(8-6-14)23-13-16-11-17(23)12-22(16)10-9-20(25)18-3-1-2-4-19(18)24/h1-10,16-17,24H,11-13H2/p+1/b10-9+/t16-,17-/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,8,4,5,13,14,16,18,17,12,10,19,20,9,11,15,25,22,21,24,23/E:(5,6)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;w13;s9s13;;;;s16s17;s16s18;s10s17s20;s14s18s19;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s24;s22;/rC:-7.3865,2.65,0;-7.0518,3.5924,0;-6.7421,1.8853,0;1.7306,.0063,0;.8664,-1.4981,0;-6.0627,3.7718,0;2.6022,-.4943,0;1.7381,-1.9988,0;-5.7531,2.0647,0;.8671,-.4981,0;-5.4084,3.0089,0;2.6104,-1.4995,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-5.4489,.3596,0;-4.4244,3.1874,0;3.4775,-1.9975,0;-7.8784,2.5608,0;-7.3756,3.9734,0;-6.9115,1.4148,0;1.7288,.5063,0;.4336,-1.7484,0;-5.8954,4.243,0;3.034,-.2421,0;1.7377,-2.4988,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-4.2557,3.6581,0;-1.9301,1.4872,0;
Duplicates	CHEMBL5185987_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p7.sdf