CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193675_p0 (2536194)

Formula C₂₀H₁₈F₂N₂O₂

MW 356.37

InChIKey QSGJOOOIYPAIMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.3328

PSA 43.78

MR 101.383

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.07963

PM7_Total_Energy_ev -4592.21561

PM7_Electronic_Energy_ev -32211.92944

PM7_Dipole_Debye 5.42838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 365.93

PM7_COSMO_Volue_cubic_ang 406.69

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.815935005252101

OPENEYE_Name (~{E})-1-(5-fluoro-2-hydroxy-phenyl)-3-[(1~{R},4~{R})-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

SMILES c1cc(ccc1N2CC3CC2CN3C=CC(=O)c4cc(ccc4O)F)F

Canonical_SMILES Fc1ccc(cc1)N1C[C@H]2C[C@@H]1CN2/C=C/C(=O)c1cc(F)ccc1O

InChI 1/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2

InChI_3D 1S/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2/b8-7+/t16-,17-/m1/s1

AuxInfo 1/0/N:4,5,6,1,2,3,13,14,7,16,18,17,11,12,9,19,20,8,10,15,25,26,22,21,24,23/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;w13;s8s13;;;;s16s17;s16s18;s9s17s20;s14s18s19;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:1.7306,.0063,0;.8664,-1.4981,0;-4.3722,5.5116,0;2.6022,-.4943,0;1.7381,-1.9988,0;-3.5039,6.018,0;-2.6298,4.5193,0;-3.4981,4.0129,0;.8671,-.4981,0;-4.3649,4.5116,0;2.6104,-1.4995,0;-2.6283,5.5244,0;-2.6277,2.5154,0;-2.6247,1.5154,0;-3.4951,3.0129,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-4.3597,2.5103,0;-5.2287,4.0078,0;3.4775,-1.9975,0;-1.7645,6.0283,0;1.7288,.5063,0;.4336,-1.7484,0;-4.8067,5.7591,0;3.034,-.2421,0;1.7377,-2.4988,0;-3.5076,6.518,0;-2.1964,4.2699,0;-2.1954,2.7667,0;-3.057,1.2642,0;-.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;-5.2265,3.5078,0;

Duplicates CHEMBL5193675_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p0.sdf

Formula	C₂₀H₁₈F₂N₂O₂
MW	356.37
InChIKey	QSGJOOOIYPAIMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.3328
PSA	43.78
MR	101.383
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.07963
PM7_Total_Energy_ev	-4592.21561
PM7_Electronic_Energy_ev	-32211.92944
PM7_Dipole_Debye	5.42838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	365.93
PM7_COSMO_Volue_cubic_ang	406.69
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.815935005252101
OPENEYE_Name	(~{E})-1-(5-fluoro-2-hydroxy-phenyl)-3-[(1~{R},4~{R})-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES	c1cc(ccc1N2CC3CC2CN3C=CC(=O)c4cc(ccc4O)F)F
Canonical_SMILES	Fc1ccc(cc1)N1C[C@H]2C[C@@H]1CN2/C=C/C(=O)c1cc(F)ccc1O
InChI	1/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2
InChI_3D	1S/C20H18F2N2O2/c21-13-1-4-15(5-2-13)24-12-16-10-17(24)11-23(16)8-7-20(26)18-9-14(22)3-6-19(18)25/h1-9,16-17,25H,10-12H2/b8-7+/t16-,17-/m1/s1
AuxInfo	1/0/N:4,5,6,1,2,3,13,14,7,16,18,17,11,12,9,19,20,8,10,15,25,26,22,21,24,23/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;w13;s8s13;;;;s16s17;s16s18;s9s17s20;s14s18s19;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:1.7306,.0063,0;.8664,-1.4981,0;-4.3722,5.5116,0;2.6022,-.4943,0;1.7381,-1.9988,0;-3.5039,6.018,0;-2.6298,4.5193,0;-3.4981,4.0129,0;.8671,-.4981,0;-4.3649,4.5116,0;2.6104,-1.4995,0;-2.6283,5.5244,0;-2.6277,2.5154,0;-2.6247,1.5154,0;-3.4951,3.0129,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;;-1.7572,1.018,0;-4.3597,2.5103,0;-5.2287,4.0078,0;3.4775,-1.9975,0;-1.7645,6.0283,0;1.7288,.5063,0;.4336,-1.7484,0;-4.8067,5.7591,0;3.034,-.2421,0;1.7377,-2.4988,0;-3.5076,6.518,0;-2.1964,4.2699,0;-2.1954,2.7667,0;-3.057,1.2642,0;-.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;-5.2265,3.5078,0;
Duplicates	CHEMBL5193675_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193675_p0.sdf