CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187683 (2529607)

Formula C₂₀H₁₈ClN₃OS

MW 383.89

InChIKey PTZDZOXYRKKYMX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

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 4.95

logP 5.8434

PSA 73.47

MR 110.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.12074

PM7_Total_Energy_ev -3996.60156

PM7_Electronic_Energy_ev -30881.62462

PM7_Dipole_Debye 5.21402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 387.82

PM7_COSMO_Volue_cubic_ang 435.62

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.013954226243199

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

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1

InChI 1/C20H18ClN3OS/c21-15-8-10-16(11-9-15)23-20(25)24-12-4-7-17(24)19-22-13-18(26-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,17H,4,7,12H2,(H,23,25)/f/h23H

InChI_3D 1S/C20H18ClN3OS/c21-15-8-10-16(11-9-15)23-20(25)24-12-4-7-17(24)19-22-13-18(26-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,17H,4,7,12H2,(H,23,25)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,17,4,5,18,8,9,6,7,19,10,11,13,12,20,14,15,16,26,21,23,22,24,25/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;;;;s17;s17;s15s18;s10d15;s16s19s20;s12s16;d16;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;7.2733,.5343,0;5.9862,-.6292,0;7.9474,-.2114,0;6.6603,-1.3749,0;;-1.2577,1.2606,0;6.2961,.3216,0;7.6442,-1.1698,0;-.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;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;4.3406,-.098,0;.5007,1.5426,0;8.3148,-1.9116,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;7.4262,1.0103,0;5.4972,-.7334,0;8.4359,-.1051,0;6.5053,-1.8502,0;-.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;5.7791,1.5393,0;

Duplicates CHEMBL5187683

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187683.sdf

Formula	C₂₀H₁₈ClN₃OS
MW	383.89
InChIKey	PTZDZOXYRKKYMX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
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	4.95
logP	5.8434
PSA	73.47
MR	110.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.12074
PM7_Total_Energy_ev	-3996.60156
PM7_Electronic_Energy_ev	-30881.62462
PM7_Dipole_Debye	5.21402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	387.82
PM7_COSMO_Volue_cubic_ang	435.62
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.013954226243199
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1
InChI	1/C20H18ClN3OS/c21-15-8-10-16(11-9-15)23-20(25)24-12-4-7-17(24)19-22-13-18(26-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,17H,4,7,12H2,(H,23,25)/f/h23H
InChI_3D	1S/C20H18ClN3OS/c21-15-8-10-16(11-9-15)23-20(25)24-12-4-7-17(24)19-22-13-18(26-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,17H,4,7,12H2,(H,23,25)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,17,4,5,18,8,9,6,7,19,10,11,13,12,20,14,15,16,26,21,23,22,24,25/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;;;;s17;s17;s15s18;s10d15;s16s19s20;s12s16;d16;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;7.2733,.5343,0;5.9862,-.6292,0;7.9474,-.2114,0;6.6603,-1.3749,0;;-1.2577,1.2606,0;6.2961,.3216,0;7.6442,-1.1698,0;-.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;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;4.3406,-.098,0;.5007,1.5426,0;8.3148,-1.9116,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;7.4262,1.0103,0;5.4972,-.7334,0;8.4359,-.1051,0;6.5053,-1.8502,0;-.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;5.7791,1.5393,0;
Duplicates	CHEMBL5187683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187683.sdf