CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185793 (2527592)

Formula C₂₁H₂₀ClN₃OS

MW 397.92

InChIKey MXWZAUSBJKNNDG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

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 5.24

logP 6.1518

PSA 73.47

MR 115.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.25646

PM7_Total_Energy_ev -4146.75825

PM7_Electronic_Energy_ev -32946.08601

PM7_Dipole_Debye 3.08935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 455.59

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.9662036765642923

OPENEYE_Name (2~{S})-~{N}-(3-chloro-4-methyl-phenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccc(c(c4)Cl)C

Canonical_SMILES O=C(N1CCC[C@H]1c1ncc(s1)c1ccccc1)Nc1ccc(c(c1)Cl)C

InChI 1/C21H20ClN3OS/c1-14-9-10-16(12-17(14)22)24-21(26)25-11-5-8-18(25)20-23-13-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H20ClN3OS/c1-14-9-10-16(12-17(14)22)24-21(26)25-11-5-8-18(25)20-23-13-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,26)/t18-/m0/s1

AuxInfo 1/1/N:21,1,2,3,17,4,5,18,6,7,19,8,9,11,10,12,13,20,14,15,16,27,22,24,23,25,26/E:(3,4)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6;s7d8;s8d11;d9s10;;;;s17;s17;s15s18;s11;s9d15;s16s19s20;s12s16;d16;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;6.6577,-1.3753,0;5.9903,-.6305,0;7.2793,.5311,0;;-1.2577,1.2606,0;7.6408,-1.1658,0;6.2961,.3216,0;7.9566,-.2116,0;-.3065,.9519,0;1.3131,.9519,0;4.6478,.8537,0;3.3166,3.0767,0;2.5726,2.4063,0;4.1815,2.5748,0;2.9782,1.4905,0;8.3081,-1.9106,0;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;4.3406,-.098,0;.5007,1.5426,0;8.9346,-.0032,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;6.5027,-1.8507,0;5.5013,-.7347,0;7.4321,1.0071,0;-.2944,-.4041,0;2.9452,3.4114,0;3.611,3.4808,0;2.1393,2.1568,0;2.2789,2.8109,0;4.3849,3.0316,0;4.6573,2.4212,0;3.0818,1.0013,0;7.9357,-2.2443,0;8.6805,-1.577,0;8.6418,-2.283,0;5.7791,1.5393,0;

Duplicates CHEMBL5185793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185793.sdf

Formula	C₂₁H₂₀ClN₃OS
MW	397.92
InChIKey	MXWZAUSBJKNNDG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
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	5.24
logP	6.1518
PSA	73.47
MR	115.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.25646
PM7_Total_Energy_ev	-4146.75825
PM7_Electronic_Energy_ev	-32946.08601
PM7_Dipole_Debye	3.08935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	455.59
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.9662036765642923
OPENEYE_Name	(2~{S})-~{N}-(3-chloro-4-methyl-phenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccc(c(c4)Cl)C
Canonical_SMILES	O=C(N1CCC[C@H]1c1ncc(s1)c1ccccc1)Nc1ccc(c(c1)Cl)C
InChI	1/C21H20ClN3OS/c1-14-9-10-16(12-17(14)22)24-21(26)25-11-5-8-18(25)20-23-13-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H20ClN3OS/c1-14-9-10-16(12-17(14)22)24-21(26)25-11-5-8-18(25)20-23-13-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,26)/t18-/m0/s1
AuxInfo	1/1/N:21,1,2,3,17,4,5,18,6,7,19,8,9,11,10,12,13,20,14,15,16,27,22,24,23,25,26/E:(3,4)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6;s7d8;s8d11;d9s10;;;;s17;s17;s15s18;s11;s9d15;s16s19s20;s12s16;d16;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;6.6577,-1.3753,0;5.9903,-.6305,0;7.2793,.5311,0;;-1.2577,1.2606,0;7.6408,-1.1658,0;6.2961,.3216,0;7.9566,-.2116,0;-.3065,.9519,0;1.3131,.9519,0;4.6478,.8537,0;3.3166,3.0767,0;2.5726,2.4063,0;4.1815,2.5748,0;2.9782,1.4905,0;8.3081,-1.9106,0;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;4.3406,-.098,0;.5007,1.5426,0;8.9346,-.0032,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;6.5027,-1.8507,0;5.5013,-.7347,0;7.4321,1.0071,0;-.2944,-.4041,0;2.9452,3.4114,0;3.611,3.4808,0;2.1393,2.1568,0;2.2789,2.8109,0;4.3849,3.0316,0;4.6573,2.4212,0;3.0818,1.0013,0;7.9357,-2.2443,0;8.6805,-1.577,0;8.6418,-2.283,0;5.7791,1.5393,0;
Duplicates	CHEMBL5185793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185793.sdf