CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191655_p0 (2533990)

Formula C₂₀H₁₉FN₂O

MW 322.38

InChIKey CSSHXOCDFOBNLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.4881

PSA 23.55

MR 99.4015

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.95893

PM7_Total_Energy_ev -3844.49516

PM7_Electronic_Energy_ev -27556.98444

PM7_Dipole_Debye 4.18829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 353.04

PM7_COSMO_Volue_cubic_ang 390.71

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.3175535225292507

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

SMILES c1ccc(cc1)C(=O)C=CN2CC3CC2CN3c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)N1C[C@H]2C[C@@H]1CN2/C=C/C(=O)c1ccccc1

InChI 1/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2

InChI_3D 1S/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2/b11-10+/t18-,19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,13,14,16,18,17,10,12,11,19,20,15,24,22,21,23/E:(2,3)(4,5)(6,7)(8,9)/rA:43cCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;s10s13;;;;s16s17;s16s18;s11s17s20;s14s18s19;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-3.504,6.0233,0;-2.6351,5.5283,0;-4.3701,5.5232,0;-2.6321,4.5231,0;-4.3671,4.518,0;1.7306,.0063,0;.8664,-1.4981,0;2.6022,-.4943,0;1.7381,-1.9988,0;-3.4981,4.0129,0;.8671,-.4981,0;2.6104,-1.4995,0;-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;3.4775,-1.9975,0;-3.5055,6.5233,0;-2.2032,5.7802,0;-4.8035,5.7726,0;-2.1976,4.2757,0;-4.8001,4.268,0;1.7288,.5063,0;.4336,-1.7484,0;3.034,-.2421,0;1.7377,-2.4988,0;-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;

Duplicates CHEMBL5191655_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p0.sdf

Formula	C₂₀H₁₉FN₂O
MW	322.38
InChIKey	CSSHXOCDFOBNLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.4881
PSA	23.55
MR	99.4015
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.95893
PM7_Total_Energy_ev	-3844.49516
PM7_Electronic_Energy_ev	-27556.98444
PM7_Dipole_Debye	4.18829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	353.04
PM7_COSMO_Volue_cubic_ang	390.71
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.3175535225292507
OPENEYE_Name	(~{E})-3-[(1~{R},4~{R})-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=CN2CC3CC2CN3c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)N1C[C@H]2C[C@@H]1CN2/C=C/C(=O)c1ccccc1
InChI	1/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2
InChI_3D	1S/C20H19FN2O/c21-16-6-8-17(9-7-16)23-14-18-12-19(23)13-22(18)11-10-20(24)15-4-2-1-3-5-15/h1-11,18-19H,12-14H2/b11-10+/t18-,19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,13,14,16,18,17,10,12,11,19,20,15,24,22,21,23/E:(2,3)(4,5)(6,7)(8,9)/rA:43cCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;s10s13;;;;s16s17;s16s18;s11s17s20;s14s18s19;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-3.504,6.0233,0;-2.6351,5.5283,0;-4.3701,5.5232,0;-2.6321,4.5231,0;-4.3671,4.518,0;1.7306,.0063,0;.8664,-1.4981,0;2.6022,-.4943,0;1.7381,-1.9988,0;-3.4981,4.0129,0;.8671,-.4981,0;2.6104,-1.4995,0;-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;3.4775,-1.9975,0;-3.5055,6.5233,0;-2.2032,5.7802,0;-4.8035,5.7726,0;-2.1976,4.2757,0;-4.8001,4.268,0;1.7288,.5063,0;.4336,-1.7484,0;3.034,-.2421,0;1.7377,-2.4988,0;-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;
Duplicates	CHEMBL5191655_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191655_p0.sdf