CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189645 (2531740)

Formula C₂₀H₁₇F₂N₃OS

MW 385.43

InChIKey DDOQONVUAAPEHG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

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 4.6

logP 5.4682

PSA 73.47

MR 105.773

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.73679

PM7_Total_Energy_ev -4647.24156

PM7_Electronic_Energy_ev -34396.70321

PM7_Dipole_Debye 2.69776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 378.21

PM7_COSMO_Volue_cubic_ang 432.16

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.0380060592741427

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

SMILES c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)F

Canonical_SMILES Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1ccccc1F

InChI 1/C20H17F2N3OS/c21-14-9-7-13(8-10-14)17-12-27-19(23-17)18-6-3-11-25(18)20(26)24-16-5-2-1-4-15(16)22/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/f/h24H

InChI_3D 1S/C20H17F2N3OS/c21-14-9-7-13(8-10-14)17-12-27-19(23-17)18-6-3-11-25(18)20(26)24-16-5-2-1-4-15(16)22/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/t18-/m0/s1

AuxInfo 1/1/N:2,1,17,6,5,18,3,4,7,8,19,9,10,12,13,11,14,20,15,16,25,26,21,23,22,24,27/E:(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFFSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;s7d8;d6s11;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;d16;s12;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.2799,5.9673,0;5.193,6.3752,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1709,4.9732,0;6.0052,5.783,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;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;-2.3616,-3.2414,0;6.7125,4.1938,0;.5007,1.5426,0;3.8759,6.2618,0;5.2453,6.8724,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7135,4.7713,0;6.4617,5.987,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.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 CHEMBL5189645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189645.sdf

Formula	C₂₀H₁₇F₂N₃OS
MW	385.43
InChIKey	DDOQONVUAAPEHG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
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	4.6
logP	5.4682
PSA	73.47
MR	105.773
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.73679
PM7_Total_Energy_ev	-4647.24156
PM7_Electronic_Energy_ev	-34396.70321
PM7_Dipole_Debye	2.69776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	378.21
PM7_COSMO_Volue_cubic_ang	432.16
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.0380060592741427
OPENEYE_Name	(2~{S})-~{N}-(2-fluorophenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide
SMILES	c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)F
Canonical_SMILES	Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1ccccc1F
InChI	1/C20H17F2N3OS/c21-14-9-7-13(8-10-14)17-12-27-19(23-17)18-6-3-11-25(18)20(26)24-16-5-2-1-4-15(16)22/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/f/h24H
InChI_3D	1S/C20H17F2N3OS/c21-14-9-7-13(8-10-14)17-12-27-19(23-17)18-6-3-11-25(18)20(26)24-16-5-2-1-4-15(16)22/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/t18-/m0/s1
AuxInfo	1/1/N:2,1,17,6,5,18,3,4,7,8,19,9,10,12,13,11,14,20,15,16,25,26,21,23,22,24,27/E:(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFFSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;s7d8;d6s11;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;d16;s12;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.2799,5.9673,0;5.193,6.3752,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1709,4.9732,0;6.0052,5.783,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;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;-2.3616,-3.2414,0;6.7125,4.1938,0;.5007,1.5426,0;3.8759,6.2618,0;5.2453,6.8724,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7135,4.7713,0;6.4617,5.987,0;-.5685,-2.99,0;-2.6719,-1.4575,0;-.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	CHEMBL5189645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189645.sdf