CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188615_p0 (2530604)

Formula C₁₉H₁₇BrN₈OS

MW 485.36

InChIKey ZFTWKPRQHPMJAA-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.8192

PSA 151.88

MR 122.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.50928

PM7_Total_Energy_ev -4745.00374

PM7_Electronic_Energy_ev -37438.5543

PM7_Dipole_Debye 8.88219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 431.92

PM7_COSMO_Volue_cubic_ang 479.55

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 3.1267033795049377

OPENEYE_Name (2~{S},4~{S})-4-[4-(2-aminothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-~{N}-(4-bromophenyl)pyrrolidine-2-carboxamide

SMILES c1cc(nc2c1nc(s2)N)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(cc5)Br

Canonical_SMILES O=C([C@H]1NC[C@H](C1)n1nnc(c1)c1ccc2c(n1)sc(n2)N)Nc1ccc(cc1)Br

InChI 1/C19H17BrN8OS/c20-10-1-3-11(4-2-10)23-17(29)15-7-12(8-22-15)28-9-16(26-27-28)13-5-6-14-18(24-13)30-19(21)25-14/h1-6,9,12,15,22H,7-8H2,(H2,21,25)(H,23,29)/f/h23H,21H2

InChI_3D 1S/C19H17BrN8OS/c20-10-1-3-11(4-2-10)23-17(29)15-7-12(8-22-15)28-9-16(26-27-28)13-5-6-14-18(24-13)30-19(21)25-14/h1-6,9,12,15,22H,7-8H2,(H2,21,25)(H,23,29)/t12-,15-/m0/s1

AuxInfo 1/1/N:4,5,2,3,6,1,16,17,7,10,9,19,11,8,18,12,15,13,14,30,26,25,27,21,20,22,23,24,28,29/E:(1,2)(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNNNNNNOSBrHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d7s11;d8;;;;;s15s16;s16s17;s8d14;d11s13;s12;d22;s7s19s23;s17s18;s14;s9s15;d15;s13s14;s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s25;s26;s26;s27;/rC:.868,-.4978,0;-9.673,.8838,0;-8.5033,-.3977,0;-10.4154,.2061,0;-9.2457,-1.0753,0;;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.2056,-.7769,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-7.029,.9501,0;-5.1449,1.3238,0;-4.1997,2.6418,0;-5.7365,2.1299,0;-4.1947,1.6403,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;4.2858,.5024,0;-7.9822,1.2526,0;-6.8145,-.0266,0;2.6938,1.3169,0;-10.9441,-1.4511,0;.8677,-.9978,0;-9.7796,1.3723,0;-8.0265,-.5482,0;-10.8916,.3588,0;-9.137,-1.5634,0;-.4327,-.2506,0;-1.882,.6055,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;-6.111,2.4612,0;-4.0876,1.1519,0;-5.3161,3.4197,0;4.5358,.9354,0;4.5358,.0694,0;-8.0894,1.741,0;

Duplicates CHEMBL5188615_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188615_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188615_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188615_p0.sdf

Formula	C₁₉H₁₇BrN₈OS
MW	485.36
InChIKey	ZFTWKPRQHPMJAA-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.8192
PSA	151.88
MR	122.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.50928
PM7_Total_Energy_ev	-4745.00374
PM7_Electronic_Energy_ev	-37438.5543
PM7_Dipole_Debye	8.88219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	431.92
PM7_COSMO_Volue_cubic_ang	479.55
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	3.1267033795049377
OPENEYE_Name	(2~{S},4~{S})-4-[4-(2-aminothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-~{N}-(4-bromophenyl)pyrrolidine-2-carboxamide
SMILES	c1cc(nc2c1nc(s2)N)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(cc5)Br
Canonical_SMILES	O=C([C@H]1NC[C@H](C1)n1nnc(c1)c1ccc2c(n1)sc(n2)N)Nc1ccc(cc1)Br
InChI	1/C19H17BrN8OS/c20-10-1-3-11(4-2-10)23-17(29)15-7-12(8-22-15)28-9-16(26-27-28)13-5-6-14-18(24-13)30-19(21)25-14/h1-6,9,12,15,22H,7-8H2,(H2,21,25)(H,23,29)/f/h23H,21H2
InChI_3D	1S/C19H17BrN8OS/c20-10-1-3-11(4-2-10)23-17(29)15-7-12(8-22-15)28-9-16(26-27-28)13-5-6-14-18(24-13)30-19(21)25-14/h1-6,9,12,15,22H,7-8H2,(H2,21,25)(H,23,29)/t12-,15-/m0/s1
AuxInfo	1/1/N:4,5,2,3,6,1,16,17,7,10,9,19,11,8,18,12,15,13,14,30,26,25,27,21,20,22,23,24,28,29/E:(1,2)(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNNNNNNOSBrHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6;d7s11;d8;;;;;s15s16;s16s17;s8d14;d11s13;s12;d22;s7s19s23;s17s18;s14;s9s15;d15;s13s14;s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s25;s26;s26;s27;/rC:.868,-.4978,0;-9.673,.8838,0;-8.5033,-.3977,0;-10.4154,.2061,0;-9.2457,-1.0753,0;;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.2056,-.7769,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-7.029,.9501,0;-5.1449,1.3238,0;-4.1997,2.6418,0;-5.7365,2.1299,0;-4.1947,1.6403,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;4.2858,.5024,0;-7.9822,1.2526,0;-6.8145,-.0266,0;2.6938,1.3169,0;-10.9441,-1.4511,0;.8677,-.9978,0;-9.7796,1.3723,0;-8.0265,-.5482,0;-10.8916,.3588,0;-9.137,-1.5634,0;-.4327,-.2506,0;-1.882,.6055,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;-6.111,2.4612,0;-4.0876,1.1519,0;-5.3161,3.4197,0;4.5358,.9354,0;4.5358,.0694,0;-8.0894,1.741,0;
Duplicates	CHEMBL5188615_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188615_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188615_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188615_p0.sdf