CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185830 (2527634)

Formula C₂₀H₁₆Cl₃N₃OS

MW 452.79

InChIKey AAYSYRHMNHVCMN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

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 6.18

logP 7.1502

PSA 73.47

MR 120.887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.70272

PM7_Total_Energy_ev -4503.24495

PM7_Electronic_Energy_ev -36576.17238

PM7_Dipole_Debye 3.79676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 404.39

PM7_COSMO_Volue_cubic_ang 485.71

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.947204938581098

OPENEYE_Name (2~{S})-2-(4-phenylthiazol-2-yl)-~{N}-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4c(cc(cc4Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1)Cl)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccccc1

InChI 1/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-17(26)19-24-16(11-28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,17H,4,7-8H2,(H,25,27)/f/h25H

InChI_3D 1S/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-17(26)19-24-16(11-28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,17H,4,7-8H2,(H,25,27)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,17,4,5,18,19,6,7,8,9,11,12,13,14,20,10,15,16,26,27,28,21,23,22,24,25/E:(2,3)(5,6)(9,10)(14,15)(22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;;d6s7;s6d10;d7s10;d8s9;;;;s17;s17;s15s18;s14d15;s16s19s20;s10s16;d16;s8s15;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;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;6.0136,5.777,0;4.2894,5.9713,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;5.2108,6.3732,0;5.9045,4.7829,0;4.1709,4.9732,0;;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;5.3242,7.3668,0;6.7099,4.1902,0;3.2543,4.5733,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;6.4719,5.9769,0;3.888,6.2694,0;-.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 CHEMBL5185830

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185830.sdf

Formula	C₂₀H₁₆Cl₃N₃OS
MW	452.79
InChIKey	AAYSYRHMNHVCMN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
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	6.18
logP	7.1502
PSA	73.47
MR	120.887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.70272
PM7_Total_Energy_ev	-4503.24495
PM7_Electronic_Energy_ev	-36576.17238
PM7_Dipole_Debye	3.79676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	404.39
PM7_COSMO_Volue_cubic_ang	485.71
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.947204938581098
OPENEYE_Name	(2~{S})-2-(4-phenylthiazol-2-yl)-~{N}-(2,4,6-trichlorophenyl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4c(cc(cc4Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1)Cl)NC(=O)N1CCC[C@H]1c1scc(n1)c1ccccc1
InChI	1/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-17(26)19-24-16(11-28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,17H,4,7-8H2,(H,25,27)/f/h25H
InChI_3D	1S/C20H16Cl3N3OS/c21-13-9-14(22)18(15(23)10-13)25-20(27)26-8-4-7-17(26)19-24-16(11-28-19)12-5-2-1-3-6-12/h1-3,5-6,9-11,17H,4,7-8H2,(H,25,27)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,17,4,5,18,19,6,7,8,9,11,12,13,14,20,10,15,16,26,27,28,21,23,22,24,25/E:(2,3)(5,6)(9,10)(14,15)(22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;;d6s7;s6d10;d7s10;d8s9;;;;s17;s17;s15s18;s14d15;s16s19s20;s10s16;d16;s8s15;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;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;6.0136,5.777,0;4.2894,5.9713,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;5.2108,6.3732,0;5.9045,4.7829,0;4.1709,4.9732,0;;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;5.3242,7.3668,0;6.7099,4.1902,0;3.2543,4.5733,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;6.4719,5.9769,0;3.888,6.2694,0;-.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	CHEMBL5185830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185830.sdf