CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109345 (10030)

Formula C₂₂H₂₅N₅O₄S₂

MW 487.59

InChIKey IAPAIPAJXGOBFG-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 3.9369

PSA 172.8

MR 129.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.50791

PM7_Total_Energy_ev -5505.63934

PM7_Electronic_Energy_ev -53505.63524

PM7_Dipole_Debye 4.05569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.999

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 404.62

PM7_COSMO_Volue_cubic_ang 557.85

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 7.999

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.411641394262842

OPENEYE_Name ~{N}-[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]acetamide

SMILES c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C

Canonical_SMILES O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)N[C@H]1CCc2c(C1)sc(n2)N

InChI 1/C22H25N5O4S2/c1-14-7-9-18(26-33(30,31)13-15-5-3-2-4-6-15)21(29)27(14)12-20(28)24-16-8-10-17-19(11-16)32-22(23)25-17/h2-7,9,16,26H,8,10-13H2,1H3,(H2,23,25)(H,24,28)/f/h24H,23H2

InChI_3D 1S/C22H25N5O4S2/c1-14-7-9-18(26-33(30,31)13-15-5-3-2-4-6-15)21(29)27(14)12-20(28)24-16-8-10-17-19(11-16)32-22(23)25-17/h2-7,9,16,26H,8,10-13H2,1H3,(H2,23,25)(H,24,28)/t16-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,11,18,10,16,17,22,21,13,6,19,7,12,8,15,14,9,25,27,23,26,24,29,28,30,31,32,33/E:(3,4)(5,6)(30,31)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;d10;d11;s12;;s7;s8;s16;s17s18;s13;s6;s15;s7d9;s13s14s22;s9;s12;s15s19;d14;d15;;;s8s9;s21s26d30d31;s1;s2;s3;s4;s5;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s27;/rC:-10.4663,-2.3932,0;-9.8253,-3.1608,0;-10.1275,-1.4523,0;-8.8355,-2.9858,0;-9.1376,-1.2773,0;-8.4866,-2.0431,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.5769,.8908,0;-5.2394,1.8322,0;-4.9348,.1241,0;-4.2498,2.0087,0;-3.9452,.3006,0;-1.6288,1.595,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.9124,2.9501,0;-7.5019,-1.8689,0;-2.6132,1.4194,0;2.6938,-.3125,0;-3.5977,1.2438,0;4.2858,.5024,0;-5.5324,-1.5206,0;-.9845,.8302,0;-3.3031,-.466,0;-1.2886,2.5354,0;-6.343,-2.6795,0;-6.6913,-.7101,0;2.6938,1.3169,0;-6.5172,-1.6948,0;-10.9586,-2.4803,0;-9.9967,-3.6305,0;-10.4496,-1.0699,0;-8.515,-3.3696,0;-8.9682,-.8068,0;-6.0691,.803,0;-5.5621,2.2141,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-4.3831,3.1188,0;-3.4417,2.7814,0;-3.7437,3.4207,0;-7.4148,-2.3613,0;-7.589,-1.3766,0;-2.5254,.9272,0;-2.701,1.9116,0;4.5358,.9354,0;4.5358,.0694,0;-5.2109,-1.9035,0;-1.1545,.36,0;

Duplicates CHEMBL109345;CHEMBL109696

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109345.sdf

Formula	C₂₂H₂₅N₅O₄S₂
MW	487.59
InChIKey	IAPAIPAJXGOBFG-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	3.9369
PSA	172.8
MR	129.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.50791
PM7_Total_Energy_ev	-5505.63934
PM7_Electronic_Energy_ev	-53505.63524
PM7_Dipole_Debye	4.05569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.999
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	404.62
PM7_COSMO_Volue_cubic_ang	557.85
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	7.999
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.411641394262842
OPENEYE_Name	~{N}-[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C
Canonical_SMILES	O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)N[C@H]1CCc2c(C1)sc(n2)N
InChI	1/C22H25N5O4S2/c1-14-7-9-18(26-33(30,31)13-15-5-3-2-4-6-15)21(29)27(14)12-20(28)24-16-8-10-17-19(11-16)32-22(23)25-17/h2-7,9,16,26H,8,10-13H2,1H3,(H2,23,25)(H,24,28)/f/h24H,23H2
InChI_3D	1S/C22H25N5O4S2/c1-14-7-9-18(26-33(30,31)13-15-5-3-2-4-6-15)21(29)27(14)12-20(28)24-16-8-10-17-19(11-16)32-22(23)25-17/h2-7,9,16,26H,8,10-13H2,1H3,(H2,23,25)(H,24,28)/t16-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,11,18,10,16,17,22,21,13,6,19,7,12,8,15,14,9,25,27,23,26,24,29,28,30,31,32,33/E:(3,4)(5,6)(30,31)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;d10;d11;s12;;s7;s8;s16;s17s18;s13;s6;s15;s7d9;s13s14s22;s9;s12;s15s19;d14;d15;;;s8s9;s21s26d30d31;s1;s2;s3;s4;s5;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s27;/rC:-10.4663,-2.3932,0;-9.8253,-3.1608,0;-10.1275,-1.4523,0;-8.8355,-2.9858,0;-9.1376,-1.2773,0;-8.4866,-2.0431,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.5769,.8908,0;-5.2394,1.8322,0;-4.9348,.1241,0;-4.2498,2.0087,0;-3.9452,.3006,0;-1.6288,1.595,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.9124,2.9501,0;-7.5019,-1.8689,0;-2.6132,1.4194,0;2.6938,-.3125,0;-3.5977,1.2438,0;4.2858,.5024,0;-5.5324,-1.5206,0;-.9845,.8302,0;-3.3031,-.466,0;-1.2886,2.5354,0;-6.343,-2.6795,0;-6.6913,-.7101,0;2.6938,1.3169,0;-6.5172,-1.6948,0;-10.9586,-2.4803,0;-9.9967,-3.6305,0;-10.4496,-1.0699,0;-8.515,-3.3696,0;-8.9682,-.8068,0;-6.0691,.803,0;-5.5621,2.2141,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-4.3831,3.1188,0;-3.4417,2.7814,0;-3.7437,3.4207,0;-7.4148,-2.3613,0;-7.589,-1.3766,0;-2.5254,.9272,0;-2.701,1.9116,0;4.5358,.9354,0;4.5358,.0694,0;-5.2109,-1.9035,0;-1.1545,.36,0;
Duplicates	CHEMBL109345;CHEMBL109696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109345.sdf