CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198687 (2541610)

Formula C₂₀H₁₇F₂N₃OS

MW 385.43

InChIKey VNQCFBKGECZVEQ-MPIMZMORNA-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 -43.11184

PM7_Total_Energy_ev -4647.35134

PM7_Electronic_Energy_ev -33949.61904

PM7_Dipole_Debye 4.77461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 381.69

PM7_COSMO_Volue_cubic_ang 433.71

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.0944648650361173

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

SMILES c1cc(ccc1c2csc(n2)C3CCCN3C(=O)Nc4ccc(cc4)F)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccc(cc1)F

InChI 1/C20H17F2N3OS/c21-14-5-3-13(4-6-14)17-12-27-19(24-17)18-2-1-11-25(18)20(26)23-16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,26)/f/h23H

InChI_3D 1S/C20H17F2N3OS/c21-14-5-3-13(4-6-14)17-12-27-19(24-17)18-2-1-11-25(18)20(26)23-16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,26)/t18-/m0/s1

AuxInfo 1/1/N:17,18,1,2,5,6,7,8,3,4,19,9,10,12,13,11,14,20,15,16,25,26,23,21,22,24,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;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:-.1807,-1.7212,0;-1.583,-.6995,0;5.8997,4.7809,0;4.1751,4.9702,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;6.0094,5.7801,0;4.2847,5.9694,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;5.2024,6.3794,0;;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;5.3115,7.3735,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;6.3024,4.4846,0;3.7176,4.7683,0;-.5685,-2.99,0;-2.6719,-1.4575,0;6.4677,5.98,0;3.8807,6.264,0;-.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 CHEMBL5198687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198687.sdf

Formula	C₂₀H₁₇F₂N₃OS
MW	385.43
InChIKey	VNQCFBKGECZVEQ-MPIMZMORNA-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	-43.11184
PM7_Total_Energy_ev	-4647.35134
PM7_Electronic_Energy_ev	-33949.61904
PM7_Dipole_Debye	4.77461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	381.69
PM7_COSMO_Volue_cubic_ang	433.71
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.0944648650361173
OPENEYE_Name	(2~{S})-~{N}-(4-fluorophenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide
SMILES	c1cc(ccc1c2csc(n2)C3CCCN3C(=O)Nc4ccc(cc4)F)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccc(cc1)F
InChI	1/C20H17F2N3OS/c21-14-5-3-13(4-6-14)17-12-27-19(24-17)18-2-1-11-25(18)20(26)23-16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,26)/f/h23H
InChI_3D	1S/C20H17F2N3OS/c21-14-5-3-13(4-6-14)17-12-27-19(24-17)18-2-1-11-25(18)20(26)23-16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,26)/t18-/m0/s1
AuxInfo	1/1/N:17,18,1,2,5,6,7,8,3,4,19,9,10,12,13,11,14,20,15,16,25,26,23,21,22,24,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;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:-.1807,-1.7212,0;-1.583,-.6995,0;5.8997,4.7809,0;4.1751,4.9702,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;6.0094,5.7801,0;4.2847,5.9694,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;5.2024,6.3794,0;;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;5.3115,7.3735,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;6.3024,4.4846,0;3.7176,4.7683,0;-.5685,-2.99,0;-2.6719,-1.4575,0;6.4677,5.98,0;3.8807,6.264,0;-.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	CHEMBL5198687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198687.sdf