CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103420_m2 (3531)

Formula C₂₆H₂₈N₃O₅S₂

MW 526.64

InChIKey VWOLXHVDFLPSCF-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 5.4263

PSA 149.08

MR 140.906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.02483

PM7_Total_Energy_ev -5952.80464

PM7_Electronic_Energy_ev -59618.37166

PM7_Dipole_Debye 14.62007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.279

PM7_LUMO_Energy_ev -4.741

PM7_COSMO_Area_square_ang 440.63

PM7_COSMO_Volue_cubic_ang 622.41

PM7_Electron_Affinity_ev 4.741

PM7_Ionization_Energy_ev 11.279

PM7_Energy_Gap_ev 6.538

PM7_Global_Hardness_ev 3.269

PM7_Global_Softness_ev 0.3059039461609055

PM7_Chemical_Potential_ev -8.01

PM7_Electronigativity_ev 8.01

PM7_Back_Donation_Energy_ev -0.81725

PM7_Electrophilicity_ev 9.813413888039156

OPENEYE_Name 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)OCCOc3ccc4c(c3)sc(n4)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C26H28N3O5S2/c1-3-20-14-19(18-8-6-5-7-9-18)15-21(4-2)29(20)17-25(30)34-13-12-33-22-10-11-23-24(16-22)35-26(28-23)36(27,31)32/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H2,27,31,32)/q+1/f/h27H2

InChI_3D 1S/C26H28N3O5S2/c1-3-20-14-19(18-8-6-5-7-9-18)15-21(4-2)29(20)17-25(30)34-13-12-33-22-10-11-23-24(16-22)35-26(28-23)36(27,31)32/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H2,27,31,32)/q+1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,7,6,25,26,8,9,10,24,11,12,16,17,14,13,15,19,18,29,27,28,30,31,32,33,34,35,36/E:(1,2)(3,4)(6,7)(8,9)(14,15)(20,21)(31,32)/F:m/E:m/CRV:29+1,36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;s16s20;s17s21;s19;;s25;s13d18;d16s17s24;;d19;;;s14s25;s19s26;s15s18;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-10.1764,-4.9097,0;-10.1822,-3.9097,0;-9.3103,-5.4097,0;-9.3132,-3.4045,0;-8.4413,-4.9045,0;.868,-.4978,0;;-7.5796,-2.3968,0;-6.7077,-3.8968,0;.868,1.5138,0;-8.4383,-3.8993,0;-7.5738,-3.3968,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-6.7106,-1.8916,0;-5.8386,-3.3916,0;3.2858,.5023,0;-3.4582,-1.0044,0;-6.7224,.1084,0;-4.1066,-4.3916,0;-6.7165,-.8916,0;-4.9726,-3.8916,0;-4.3227,-1.507,0;-1.732,1.0007,0;-2.5966,.4981,0;2.6938,-.3125,0;-5.8357,-2.3865,0;5.2858,.5024,0;-2.5907,-1.5019,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-3.4611,-.0044,0;2.6938,1.3169,0;4.2858,.5024,0;-10.6087,-5.161,0;-10.6163,-3.6616,0;-9.3096,-5.9097,0;-9.3161,-2.9045,0;-8.0083,-5.1545,0;.8677,-.9978,0;-.4327,-.2506,0;-8.0137,-2.1487,0;-6.7069,-4.3968,0;.868,2.0138,0;-7.2224,.1054,0;-6.2224,.1113,0;-6.7253,.6083,0;-3.8566,-3.9586,0;-4.3566,-4.8246,0;-3.6736,-4.6416,0;-7.2165,-.8946,0;-6.2165,-.8887,0;-4.7226,-3.4586,0;-5.2226,-4.3246,0;-4.0714,-1.9393,0;-4.574,-1.0747,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.3453,.0659,0;-2.8479,.9304,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL103420_m2;CHEMBL1179886

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103420_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103420_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103420_m2.sdf

Formula	C₂₆H₂₈N₃O₅S₂
MW	526.64
InChIKey	VWOLXHVDFLPSCF-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	5.4263
PSA	149.08
MR	140.906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.02483
PM7_Total_Energy_ev	-5952.80464
PM7_Electronic_Energy_ev	-59618.37166
PM7_Dipole_Debye	14.62007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.279
PM7_LUMO_Energy_ev	-4.741
PM7_COSMO_Area_square_ang	440.63
PM7_COSMO_Volue_cubic_ang	622.41
PM7_Electron_Affinity_ev	4.741
PM7_Ionization_Energy_ev	11.279
PM7_Energy_Gap_ev	6.538
PM7_Global_Hardness_ev	3.269
PM7_Global_Softness_ev	0.3059039461609055
PM7_Chemical_Potential_ev	-8.01
PM7_Electronigativity_ev	8.01
PM7_Back_Donation_Energy_ev	-0.81725
PM7_Electrophilicity_ev	9.813413888039156
OPENEYE_Name	2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)OCCOc3ccc4c(c3)sc(n4)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C26H28N3O5S2/c1-3-20-14-19(18-8-6-5-7-9-18)15-21(4-2)29(20)17-25(30)34-13-12-33-22-10-11-23-24(16-22)35-26(28-23)36(27,31)32/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H2,27,31,32)/q+1/f/h27H2
InChI_3D	1S/C26H28N3O5S2/c1-3-20-14-19(18-8-6-5-7-9-18)15-21(4-2)29(20)17-25(30)34-13-12-33-22-10-11-23-24(16-22)35-26(28-23)36(27,31)32/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H2,27,31,32)/q+1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,7,6,25,26,8,9,10,24,11,12,16,17,14,13,15,19,18,29,27,28,30,31,32,33,34,35,36/E:(1,2)(3,4)(6,7)(8,9)(14,15)(20,21)(31,32)/F:m/E:m/CRV:29+1,36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;s16s20;s17s21;s19;;s25;s13d18;d16s17s24;;d19;;;s14s25;s19s26;s15s18;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-10.1764,-4.9097,0;-10.1822,-3.9097,0;-9.3103,-5.4097,0;-9.3132,-3.4045,0;-8.4413,-4.9045,0;.868,-.4978,0;;-7.5796,-2.3968,0;-6.7077,-3.8968,0;.868,1.5138,0;-8.4383,-3.8993,0;-7.5738,-3.3968,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-6.7106,-1.8916,0;-5.8386,-3.3916,0;3.2858,.5023,0;-3.4582,-1.0044,0;-6.7224,.1084,0;-4.1066,-4.3916,0;-6.7165,-.8916,0;-4.9726,-3.8916,0;-4.3227,-1.507,0;-1.732,1.0007,0;-2.5966,.4981,0;2.6938,-.3125,0;-5.8357,-2.3865,0;5.2858,.5024,0;-2.5907,-1.5019,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-3.4611,-.0044,0;2.6938,1.3169,0;4.2858,.5024,0;-10.6087,-5.161,0;-10.6163,-3.6616,0;-9.3096,-5.9097,0;-9.3161,-2.9045,0;-8.0083,-5.1545,0;.8677,-.9978,0;-.4327,-.2506,0;-8.0137,-2.1487,0;-6.7069,-4.3968,0;.868,2.0138,0;-7.2224,.1054,0;-6.2224,.1113,0;-6.7253,.6083,0;-3.8566,-3.9586,0;-4.3566,-4.8246,0;-3.6736,-4.6416,0;-7.2165,-.8946,0;-6.2165,-.8887,0;-4.7226,-3.4586,0;-5.2226,-4.3246,0;-4.0714,-1.9393,0;-4.574,-1.0747,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.3453,.0659,0;-2.8479,.9304,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL103420_m2;CHEMBL1179886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103420_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103420_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103420_m2.sdf