CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194155 (2536732)

Formula C₂₀H₁₇BrFN₃OS

MW 446.34

InChIKey DDAVXIUSKBMZJJ-MPIMZMORNA-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 6.56825

PM7_Total_Energy_ev -4404.12024

PM7_Electronic_Energy_ev -33542.89566

PM7_Dipole_Debye 3.99484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 399.16

PM7_COSMO_Volue_cubic_ang 454.53

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.107040841894262

OPENEYE_Name (2~{S})-~{N}-(3-bromophenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide

SMILES c1cc(cc(c1)Br)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccc(c1)Br

InChI 1/C20H17BrFN3OS/c21-14-3-1-4-16(11-14)23-20(26)25-10-2-5-18(25)19-24-17(12-27-19)13-6-8-15(22)9-7-13/h1,3-4,6-9,11-12,18H,2,5,10H2,(H,23,26)/f/h23H

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

AuxInfo 1/1/N:1,17,7,4,18,2,3,5,6,19,8,9,10,13,12,11,14,20,15,16,27,25,23,21,22,24,26/E:(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFSBrHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;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:4.2824,5.9682,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1776,4.9737,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.202,6.3742,0;5.9027,4.787,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;6.0168,5.7856,0;;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;6.9316,6.1895,0;3.8784,6.2628,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7202,4.7718,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.2543,6.8715,0;6.3054,4.4906,0;-.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 CHEMBL5194155

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194155.sdf

Formula	C₂₀H₁₇BrFN₃OS
MW	446.34
InChIKey	DDAVXIUSKBMZJJ-MPIMZMORNA-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	6.56825
PM7_Total_Energy_ev	-4404.12024
PM7_Electronic_Energy_ev	-33542.89566
PM7_Dipole_Debye	3.99484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	399.16
PM7_COSMO_Volue_cubic_ang	454.53
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.107040841894262
OPENEYE_Name	(2~{S})-~{N}-(3-bromophenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]pyrrolidine-1-carboxamide
SMILES	c1cc(cc(c1)Br)NC(=O)N2CCCC2c3nc(cs3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1csc(n1)[C@@H]1CCCN1C(=O)Nc1cccc(c1)Br
InChI	1/C20H17BrFN3OS/c21-14-3-1-4-16(11-14)23-20(26)25-10-2-5-18(25)19-24-17(12-27-19)13-6-8-15(22)9-7-13/h1,3-4,6-9,11-12,18H,2,5,10H2,(H,23,26)/f/h23H
InChI_3D	1S/C20H17BrFN3OS/c21-14-3-1-4-16(11-14)23-20(26)25-10-2-5-18(25)19-24-17(12-27-19)13-6-8-15(22)9-7-13/h1,3-4,6-9,11-12,18H,2,5,10H2,(H,23,26)/t18-/m0/s1
AuxInfo	1/1/N:1,17,7,4,18,2,3,5,6,19,8,9,10,13,12,11,14,20,15,16,27,25,23,21,22,24,26/E:(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOFSBrHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;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:4.2824,5.9682,0;-.1807,-1.7212,0;-1.583,-.6995,0;4.1776,4.9737,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;5.202,6.3742,0;5.9027,4.787,0;-.3065,.9519,0;-.5889,-.8082,0;4.9831,4.381,0;-1.7727,-2.4331,0;6.0168,5.7856,0;;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;6.9316,6.1895,0;3.8784,6.2628,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.7202,4.7718,0;-.5685,-2.99,0;-2.6719,-1.4575,0;5.2543,6.8715,0;6.3054,4.4906,0;-.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	CHEMBL5194155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194155.sdf