CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192564 (2534963)

Formula C₂₀H₁₇Cl₂N₃OS

MW 418.34

InChIKey CSALURREFPUIJW-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 1

XLogP3 0

XLogP 5.56

logP 6.4968

PSA 73.47

MR 115.877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.64125

PM7_Total_Energy_ev -4249.97238

PM7_Electronic_Energy_ev -33834.25854

PM7_Dipole_Debye 3.8176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 400.52

PM7_COSMO_Volue_cubic_ang 461.21

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.942169045244921

OPENEYE_Name (2~{S})-~{N}-(2,5-dichlorophenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cc(ccc4Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccccc1)Cl

InChI 1/C20H17Cl2N3OS/c21-14-8-9-15(22)16(11-14)24-20(26)25-10-4-7-18(25)19-23-17(12-27-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,18H,4,7,10H2,(H,24,26)/f/h24H

InChI_3D 1S/C20H17Cl2N3OS/c21-14-8-9-15(22)16(11-14)24-20(26)25-10-4-7-18(25)19-23-17(12-27-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,18H,4,7,10H2,(H,24,26)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,17,4,5,18,6,7,19,8,9,10,12,13,11,14,20,15,16,26,27,21,23,22,24,25/E:(2,3)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d8;s7d11;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;d16;s9s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;5.193,6.3752,0;6.0052,5.783,0;4.1709,4.9732,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;4.2799,5.9673,0;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;.5007,1.5426,0;3.4719,6.5564,0;6.7125,4.1938,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;5.2453,6.8724,0;6.4617,5.987,0;3.7135,4.7713,0;-.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 CHEMBL5192564

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192564.sdf

Formula	C₂₀H₁₇Cl₂N₃OS
MW	418.34
InChIKey	CSALURREFPUIJW-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	1
XLogP3	0
XLogP	5.56
logP	6.4968
PSA	73.47
MR	115.877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.64125
PM7_Total_Energy_ev	-4249.97238
PM7_Electronic_Energy_ev	-33834.25854
PM7_Dipole_Debye	3.8176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	400.52
PM7_COSMO_Volue_cubic_ang	461.21
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.942169045244921
OPENEYE_Name	(2~{S})-~{N}-(2,5-dichlorophenyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cc(ccc4Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccccc1)Cl
InChI	1/C20H17Cl2N3OS/c21-14-8-9-15(22)16(11-14)24-20(26)25-10-4-7-18(25)19-23-17(12-27-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,18H,4,7,10H2,(H,24,26)/f/h24H
InChI_3D	1S/C20H17Cl2N3OS/c21-14-8-9-15(22)16(11-14)24-20(26)25-10-4-7-18(25)19-23-17(12-27-19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,18H,4,7,10H2,(H,24,26)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,17,4,5,18,6,7,19,8,9,10,12,13,11,14,20,15,16,26,27,21,23,22,24,25/E:(2,3)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d8;s7d11;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;d16;s9s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;5.193,6.3752,0;6.0052,5.783,0;4.1709,4.9732,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;4.2799,5.9673,0;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;.5007,1.5426,0;3.4719,6.5564,0;6.7125,4.1938,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;5.2453,6.8724,0;6.4617,5.987,0;3.7135,4.7713,0;-.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	CHEMBL5192564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192564.sdf