CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186882 (2528764)

Formula C₂₀H₁₈BrN₃OS

MW 428.35

InChIKey TXCIAIZYTAQPMD-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 1

XLogP3 0

XLogP 5.13

logP 5.9525

PSA 73.47

MR 113.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.73891

PM7_Total_Energy_ev -3952.01031

PM7_Electronic_Energy_ev -30809.88996

PM7_Dipole_Debye 3.72273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 392.9

PM7_COSMO_Volue_cubic_ang 442.33

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.023103669208651

OPENEYE_Name (2~{S})-~{N}-(3-bromophenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4cccc(c4)Br

Canonical_SMILES Brc1cccc(c1)NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1

InChI 1/C20H18BrN3OS/c21-15-8-4-9-16(12-15)23-20(25)24-11-5-10-17(24)19-22-13-18(26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,17H,5,10-11H2,(H,23,25)/f/h23H

InChI_3D 1S/C20H18BrN3OS/c21-15-8-4-9-16(12-15)23-20(25)24-11-5-10-17(24)19-22-13-18(26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,17H,5,10-11H2,(H,23,25)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,5,6,8,7,18,19,9,10,11,13,12,20,14,15,16,26,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;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;7.948,-.2089,0;-1.4728,2.2424,0;-2.0083,.5921,0;7.2742,.53,0;7.6406,-1.166,0;5.9888,-.6354,0;;-1.2577,1.2606,0;6.2961,.3216,0;6.6594,-1.3841,0;-.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;6.3537,-2.3362,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;8.4366,-.1026,0;-1.1024,2.5782,0;-1.9056,.1028,0;7.4271,1.0061,0;7.9776,-1.5354,0;5.4997,-.7396,0;-.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 CHEMBL5186882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186882.sdf

Formula	C₂₀H₁₈BrN₃OS
MW	428.35
InChIKey	TXCIAIZYTAQPMD-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	1
XLogP3	0
XLogP	5.13
logP	5.9525
PSA	73.47
MR	113.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.73891
PM7_Total_Energy_ev	-3952.01031
PM7_Electronic_Energy_ev	-30809.88996
PM7_Dipole_Debye	3.72273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	392.9
PM7_COSMO_Volue_cubic_ang	442.33
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.023103669208651
OPENEYE_Name	(2~{S})-~{N}-(3-bromophenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4cccc(c4)Br
Canonical_SMILES	Brc1cccc(c1)NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1
InChI	1/C20H18BrN3OS/c21-15-8-4-9-16(12-15)23-20(25)24-11-5-10-17(24)19-22-13-18(26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,17H,5,10-11H2,(H,23,25)/f/h23H
InChI_3D	1S/C20H18BrN3OS/c21-15-8-4-9-16(12-15)23-20(25)24-11-5-10-17(24)19-22-13-18(26-19)14-6-2-1-3-7-14/h1-4,6-9,12-13,17H,5,10-11H2,(H,23,25)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,5,6,8,7,18,19,9,10,11,13,12,20,14,15,16,26,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOSBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;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;7.948,-.2089,0;-1.4728,2.2424,0;-2.0083,.5921,0;7.2742,.53,0;7.6406,-1.166,0;5.9888,-.6354,0;;-1.2577,1.2606,0;6.2961,.3216,0;6.6594,-1.3841,0;-.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;6.3537,-2.3362,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;8.4366,-.1026,0;-1.1024,2.5782,0;-1.9056,.1028,0;7.4271,1.0061,0;7.9776,-1.5354,0;5.4997,-.7396,0;-.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	CHEMBL5186882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186882.sdf