CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185155 (2526915)

Formula C₂₀H₁₇BrFN₃OS

MW 446.34

InChIKey ACPGONSYRXQAER-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 5.26

logP 6.0916

PSA 73.47

MR 113.515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.16904

PM7_Total_Energy_ev -4404.06915

PM7_Electronic_Energy_ev -33894.99112

PM7_Dipole_Debye 2.72351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 392.77

PM7_COSMO_Volue_cubic_ang 454.63

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.050020195684897

OPENEYE_Name (2~{S})-~{N}-(2-bromophenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide

SMILES c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)Br

Canonical_SMILES Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1ccccc1Br

InChI 1/C20H17BrFN3OS/c21-15-4-1-2-5-16(15)24-20(26)25-11-3-6-18(25)19-23-17(12-27-19)13-7-9-14(22)10-8-13/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/f/h24H

InChI_3D 1S/C20H17BrFN3OS/c21-15-4-1-2-5-16(15)24-20(26)25-11-3-6-18(25)19-23-17(12-27-19)13-7-9-14(22)10-8-13/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/t18-/m0/s1

AuxInfo 1/1/N:2,1,17,8,5,18,3,4,6,7,19,9,10,12,13,11,14,20,15,16,27,25,21,23,22,24,26/E:(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFSBrHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;d5;s6d7;d8s11;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;d16;s12;s9s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.2799,5.9673,0;5.193,6.3752,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1709,4.9732,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;6.0052,5.783,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;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;-2.3616,-3.2414,0;.5007,1.5426,0;6.7125,4.1938,0;3.8759,6.2618,0;5.2453,6.8724,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7135,4.7713,0;-.5685,-2.99,0;-2.6719,-1.4575,0;6.4617,5.987,0;-.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 CHEMBL5185155

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185155.sdf

Formula	C₂₀H₁₇BrFN₃OS
MW	446.34
InChIKey	ACPGONSYRXQAER-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	5.26
logP	6.0916
PSA	73.47
MR	113.515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.16904
PM7_Total_Energy_ev	-4404.06915
PM7_Electronic_Energy_ev	-33894.99112
PM7_Dipole_Debye	2.72351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	392.77
PM7_COSMO_Volue_cubic_ang	454.63
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.050020195684897
OPENEYE_Name	(2~{S})-~{N}-(2-bromophenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide
SMILES	c1ccc(c(c1)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F)Br
Canonical_SMILES	Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1ccccc1Br
InChI	1/C20H17BrFN3OS/c21-15-4-1-2-5-16(15)24-20(26)25-11-3-6-18(25)19-23-17(12-27-19)13-7-9-14(22)10-8-13/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/f/h24H
InChI_3D	1S/C20H17BrFN3OS/c21-15-4-1-2-5-16(15)24-20(26)25-11-3-6-18(25)19-23-17(12-27-19)13-7-9-14(22)10-8-13/h1-2,4-5,7-10,12,18H,3,6,11H2,(H,24,26)/t18-/m0/s1
AuxInfo	1/1/N:2,1,17,8,5,18,3,4,6,7,19,9,10,12,13,11,14,20,15,16,27,25,21,23,22,24,26/E:(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFSBrHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;s3d4;d5;s6d7;d8s11;d9s10;;;;s17;s17;s15s18;s14d15;s16s19s20;s11s16;d16;s12;s9s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;/rC:4.2799,5.9673,0;5.193,6.3752,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1709,4.9732,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;6.0052,5.783,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;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;-2.3616,-3.2414,0;.5007,1.5426,0;6.7125,4.1938,0;3.8759,6.2618,0;5.2453,6.8724,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7135,4.7713,0;-.5685,-2.99,0;-2.6719,-1.4575,0;6.4617,5.987,0;-.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	CHEMBL5185155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185155.sdf