CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109228_s0_t1 (9906)

Formula C₁₉H₂₆N₅O₄S₂

MW 452.57

InChIKey SMUFLYCQSJYSQW-JKKNDQCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.7087

PSA 180.56

MR 122.965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.15845

PM7_Total_Energy_ev -5142.34808

PM7_Electronic_Energy_ev -46532.84847

PM7_Dipole_Debye 12.51547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -6.237

PM7_COSMO_Area_square_ang 407.78

PM7_COSMO_Volue_cubic_ang 526.51

PM7_Electron_Affinity_ev 6.237

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 4.17

PM7_Global_Hardness_ev 2.085

PM7_Global_Softness_ev 0.47961630695443647

PM7_Chemical_Potential_ev -8.322

PM7_Electronigativity_ev 8.322

PM7_Back_Donation_Energy_ev -0.52125

PM7_Electrophilicity_ev 16.608077697841725

OPENEYE_Name ~{N}-[[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]-2-[(3~{Z})-6-methyl-2-oxo-3-propylsulfonylimino-pyridin-1-ium-1-yl]acetamide

SMILES c12c(sc(n1)N)CC(CC2)CNC(=O)C[N+]3=C(C=CC(=NS(=O)(=O)CCC)C3=O)C

Canonical_SMILES CCCS(=O)(=O)/N=C1/C=CC(=[N](C1=O)CC(=O)NC[C@@H]1CCc2c(C1)sc(n2)N)C

InChI 1/C19H25N5O4S2/c1-3-8-30(27,28)23-15-6-4-12(2)24(18(15)26)11-17(25)21-10-13-5-7-14-16(9-13)29-19(20)22-14/h4,6,13H,3,5,7-11H2,1-2H3,(H2-,20,21,22,25)/p+1/fC19H26N5O4S2/h21H,20H2/q+1

InChI_3D 1S/C19H26N5O4S2/c1-3-8-30(27,28)23-15-6-4-12(2)24(18(15)26)11-17(25)21-10-13-5-7-14-16(9-13)29-19(20)22-14/h4,6,13H,3,5,7-11H2,1-2H3,(H2,20,22)(H,21,25)/b23-15-/t13-/m1/s1

AuxInfo 1/6/N:15,14,18,4,12,5,10,19,11,17,16,6,13,1,8,2,9,7,3,22,24,20,23,21,26,25,27,28,29,30/E:(27,28)/F:m/E:m/CRV:24+1,25-1,30.6/rA:56cCCCCCCCCCCCCCCCCCCCNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s5s7;;s1;s2;s10;s11s12;s6;;s9;s13;s15;s18;s1d3;d6s7s16;s3;w8;s9s17;d7;d9;;;s2s3;s19s23d27d28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s24;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-6.6581,-.1802,0;-6.9955,-1.1216,0;-5.6685,-.0037,0;-5.3639,-1.7118,0;-6.3534,-1.8883,0;-3.0474,-.4174,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-5.3311,.9376,0;-10.89,-4.2297,0;-4.0319,-.593,0;-1.7228,.6985,0;-9.9053,-4.0555,0;-8.9206,-3.8814,0;2.6938,-.3125,0;-5.0164,-.7686,0;4.2858,.5024,0;-6.9511,-3.533,0;-2.7073,.5229,0;-4.7218,-2.4784,0;-2.4031,-1.1822,0;-7.7617,-4.6919,0;-8.11,-2.7225,0;2.6938,1.3169,0;-7.9358,-3.7072,0;-6.9808,.2017,0;-7.4878,-1.2094,0;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;-5.8018,1.1063,0;-4.8604,.7689,0;-5.1624,1.4083,0;-10.9771,-3.7373,0;-10.8029,-4.722,0;-11.3824,-4.3168,0;-3.9441,-1.0852,0;-4.1197,-.1008,0;-1.8106,1.1908,0;-1.635,.2063,0;-9.8182,-4.5479,0;-9.9924,-3.5632,0;-8.8335,-4.3737,0;-9.0076,-3.389,0;4.5358,.9354,0;4.5358,.0694,0;-3.0294,.9053,0;

Duplicates CHEMBL109228_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109228_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109228_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109228_s0_t1.sdf

Formula	C₁₉H₂₆N₅O₄S₂
MW	452.57
InChIKey	SMUFLYCQSJYSQW-JKKNDQCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.7087
PSA	180.56
MR	122.965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.15845
PM7_Total_Energy_ev	-5142.34808
PM7_Electronic_Energy_ev	-46532.84847
PM7_Dipole_Debye	12.51547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-6.237
PM7_COSMO_Area_square_ang	407.78
PM7_COSMO_Volue_cubic_ang	526.51
PM7_Electron_Affinity_ev	6.237
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	4.17
PM7_Global_Hardness_ev	2.085
PM7_Global_Softness_ev	0.47961630695443647
PM7_Chemical_Potential_ev	-8.322
PM7_Electronigativity_ev	8.322
PM7_Back_Donation_Energy_ev	-0.52125
PM7_Electrophilicity_ev	16.608077697841725
OPENEYE_Name	~{N}-[[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]-2-[(3~{Z})-6-methyl-2-oxo-3-propylsulfonylimino-pyridin-1-ium-1-yl]acetamide
SMILES	c12c(sc(n1)N)CC(CC2)CNC(=O)C[N+]3=C(C=CC(=NS(=O)(=O)CCC)C3=O)C
Canonical_SMILES	CCCS(=O)(=O)/N=C1/C=CC(=[N](C1=O)CC(=O)NC[C@@H]1CCc2c(C1)sc(n2)N)C
InChI	1/C19H25N5O4S2/c1-3-8-30(27,28)23-15-6-4-12(2)24(18(15)26)11-17(25)21-10-13-5-7-14-16(9-13)29-19(20)22-14/h4,6,13H,3,5,7-11H2,1-2H3,(H2-,20,21,22,25)/p+1/fC19H26N5O4S2/h21H,20H2/q+1
InChI_3D	1S/C19H26N5O4S2/c1-3-8-30(27,28)23-15-6-4-12(2)24(18(15)26)11-17(25)21-10-13-5-7-14-16(9-13)29-19(20)22-14/h4,6,13H,3,5,7-11H2,1-2H3,(H2,20,22)(H,21,25)/b23-15-/t13-/m1/s1
AuxInfo	1/6/N:15,14,18,4,12,5,10,19,11,17,16,6,13,1,8,2,9,7,3,22,24,20,23,21,26,25,27,28,29,30/E:(27,28)/F:m/E:m/CRV:24+1,25-1,30.6/rA:56cCCCCCCCCCCCCCCCCCCCNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s4;;s5s7;;s1;s2;s10;s11s12;s6;;s9;s13;s15;s18;s1d3;d6s7s16;s3;w8;s9s17;d7;d9;;;s2s3;s19s23d27d28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s24;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-6.6581,-.1802,0;-6.9955,-1.1216,0;-5.6685,-.0037,0;-5.3639,-1.7118,0;-6.3534,-1.8883,0;-3.0474,-.4174,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-5.3311,.9376,0;-10.89,-4.2297,0;-4.0319,-.593,0;-1.7228,.6985,0;-9.9053,-4.0555,0;-8.9206,-3.8814,0;2.6938,-.3125,0;-5.0164,-.7686,0;4.2858,.5024,0;-6.9511,-3.533,0;-2.7073,.5229,0;-4.7218,-2.4784,0;-2.4031,-1.1822,0;-7.7617,-4.6919,0;-8.11,-2.7225,0;2.6938,1.3169,0;-7.9358,-3.7072,0;-6.9808,.2017,0;-7.4878,-1.2094,0;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;-5.8018,1.1063,0;-4.8604,.7689,0;-5.1624,1.4083,0;-10.9771,-3.7373,0;-10.8029,-4.722,0;-11.3824,-4.3168,0;-3.9441,-1.0852,0;-4.1197,-.1008,0;-1.8106,1.1908,0;-1.635,.2063,0;-9.8182,-4.5479,0;-9.9924,-3.5632,0;-8.8335,-4.3737,0;-9.0076,-3.389,0;4.5358,.9354,0;4.5358,.0694,0;-3.0294,.9053,0;
Duplicates	CHEMBL109228_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109228_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109228_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109228_s0_t1.sdf