CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185987_p0 (2527804)

Formula C₂₀H₁₉FN₂O₂

MW 338.38

InChIKey SNLQEBIGSMSEKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

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 2.87

logP 3.1937

PSA 43.78

MR 101.425

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.41277

PM7_Total_Energy_ev -4139.86308

PM7_Electronic_Energy_ev -30106.74616

PM7_Dipole_Debye 3.10633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 359.54

PM7_COSMO_Volue_cubic_ang 402.72

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.2893560017541663

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

SMILES c1ccc(c(c1)C(=O)C=CN2CC3CC2CN3c4ccc(cc4)F)O

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

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/b10-9+/t16-,17-/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3746,5.5104,0;-3.513,6.018,0;-4.3716,4.5103,0;1.7306,.0063,0;.8664,-1.4981,0;-2.6395,5.5205,0;2.6022,-.4943,0;1.7381,-1.9988,0;-3.4981,4.0129,0;.8671,-.4981,0;-2.6276,4.5154,0;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;-1.7587,4.0206,0;3.4775,-1.9975,0;-4.8091,5.7578,0;-3.5166,6.518,0;-4.8035,4.2584,0;1.7288,.5063,0;.4336,-1.7484,0;-2.2087,5.7743,0;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;-1.3271,4.2731,0;

Duplicates CHEMBL5185987_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p0.sdf

Formula	C₂₀H₁₉FN₂O₂
MW	338.38
InChIKey	SNLQEBIGSMSEKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
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	2.87
logP	3.1937
PSA	43.78
MR	101.425
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.41277
PM7_Total_Energy_ev	-4139.86308
PM7_Electronic_Energy_ev	-30106.74616
PM7_Dipole_Debye	3.10633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	359.54
PM7_COSMO_Volue_cubic_ang	402.72
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.2893560017541663
OPENEYE_Name	(~{E})-3-[(1~{R},4~{R})-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C(=O)C=CN2CC3CC2CN3c4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)N1C[C@H]2C[C@@H]1CN2/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
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/b10-9+/t16-,17-/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/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;/rC:-4.3746,5.5104,0;-3.513,6.018,0;-4.3716,4.5103,0;1.7306,.0063,0;.8664,-1.4981,0;-2.6395,5.5205,0;2.6022,-.4943,0;1.7381,-1.9988,0;-3.4981,4.0129,0;.8671,-.4981,0;-2.6276,4.5154,0;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;-1.7587,4.0206,0;3.4775,-1.9975,0;-4.8091,5.7578,0;-3.5166,6.518,0;-4.8035,4.2584,0;1.7288,.5063,0;.4336,-1.7484,0;-2.2087,5.7743,0;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;-1.3271,4.2731,0;
Duplicates	CHEMBL5185987_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185987_p0.sdf