CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190708 (2532959)

Formula C₂₀H₁₈FN₃OS

MW 367.44

InChIKey HSLOFJSJAQUAAF-MPIMZMORNA-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 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.3291

PSA 73.47

MR 105.815

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.41169

PM7_Total_Energy_ev -4195.01867

PM7_Electronic_Energy_ev -32131.7723

PM7_Dipole_Debye 2.1622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 370.87

PM7_COSMO_Volue_cubic_ang 422.62

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.863964080818159

OPENEYE_Name (2~{S})-~{N}-(2-fluorophenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4ccccc4F

Canonical_SMILES O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1ccccc1F

InChI 1/C20H18FN3OS/c21-15-9-4-5-10-16(15)23-20(25)24-12-6-11-18(24)19-22-17(13-26-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,23,25)/f/h23H

InChI_3D 1S/C20H18FN3OS/c21-15-9-4-5-10-16(15)23-20(25)24-12-6-11-18(24)19-22-17(13-26-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,23,25)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,17,6,7,9,8,18,19,10,11,13,12,14,20,15,16,25,21,23,22,24,26/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;s14d15;s16s19s20;s12s16;d16;s13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;4.2799,5.9673,0;5.193,6.3752,0;-1.589,-.7077,0;-.1867,-1.7294,0;4.1709,4.9732,0;6.0052,5.783,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;5.9044,4.7829,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;6.7125,4.1938,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;3.8759,6.2618,0;5.2453,6.8724,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.7135,4.7713,0;6.4617,5.987,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;

Duplicates CHEMBL5190708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190708.sdf

Formula	C₂₀H₁₈FN₃OS
MW	367.44
InChIKey	HSLOFJSJAQUAAF-MPIMZMORNA-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	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.3291
PSA	73.47
MR	105.815
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.41169
PM7_Total_Energy_ev	-4195.01867
PM7_Electronic_Energy_ev	-32131.7723
PM7_Dipole_Debye	2.1622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	370.87
PM7_COSMO_Volue_cubic_ang	422.62
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.863964080818159
OPENEYE_Name	(2~{S})-~{N}-(2-fluorophenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4ccccc4F
Canonical_SMILES	O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1ccccc1F
InChI	1/C20H18FN3OS/c21-15-9-4-5-10-16(15)23-20(25)24-12-6-11-18(24)19-22-17(13-26-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,23,25)/f/h23H
InChI_3D	1S/C20H18FN3OS/c21-15-9-4-5-10-16(15)23-20(25)24-12-6-11-18(24)19-22-17(13-26-19)14-7-2-1-3-8-14/h1-5,7-10,13,18H,6,11-12H2,(H,23,25)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,17,6,7,9,8,18,19,10,11,13,12,14,20,15,16,25,21,23,22,24,26/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;s14d15;s16s19s20;s12s16;d16;s13;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;4.2799,5.9673,0;5.193,6.3752,0;-1.589,-.7077,0;-.1867,-1.7294,0;4.1709,4.9732,0;6.0052,5.783,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;5.9044,4.7829,0;;1.3131,.9519,0;3.9586,2.9845,0;4.1815,.4029,0;3.1858,.5107,0;4.5886,1.3162,0;2.9782,1.4905,0;1.0014,0,0;3.8495,1.9904,0;4.874,3.387,0;3.1523,3.576,0;6.7125,4.1938,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;3.8759,6.2618,0;5.2453,6.8724,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.7135,4.7713,0;6.4617,5.987,0;-.7821,1.1062,0;4.0764,-.0859,0;4.6568,.2478,0;2.6884,.4591,0;3.1846,.0107,0;5.021,1.0651,0;4.8843,1.7194,0;2.7757,1.9476,0;5.2772,3.0913,0;
Duplicates	CHEMBL5190708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190708.sdf