CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110150_p0_t1 (10950)

Formula C₂₂H₂₈N₃O₅S₂

MW 478.6

InChIKey OJIRXOJLGUOAQE-SVWWKUHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.6274

PSA 178.55

MR 133.132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.72935

PM7_Total_Energy_ev -5458.43449

PM7_Electronic_Energy_ev -50403.96881

PM7_Dipole_Debye 18.17029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.647

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 434.65

PM7_COSMO_Volue_cubic_ang 578.24

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 11.647

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -7.942

PM7_Electronigativity_ev 7.942

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 8.512194871794872

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[3-[2-(4-nitrophenyl)ethoxy]propylsulfanyl]ethyl]ammonium

SMILES c1cc(ccc1CCOCCCSCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)N(=O)=O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCSCCCOCCc1ccc(cc1)N(=O)=O

InChI 1/C22H27N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)/p+1/fC22H28N3O5S2/h23,27H/q+1

InChI_3D 1S/C22H27N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,6,15,14,17,18,20,19,21,22,7,8,10,11,9,12,13,25,23,24,28,29,26,27,30,32,31/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:25.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;s7;s8;;s15;;s14;s16;s16;s18;s9d13;s10;s17s18;d24;d24;s11;s13;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s28;s29;/rC:.0005,15.0113,0;1.7355,15.0113,0;0,1.0058,0;.0005,16.0165,0;1.7355,16.0165,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,16.5242,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,8.5138,0;.868,6.5138,0;2.6938,-.3125,0;.868,17.5242,0;.868,4.5138,0;.002,18.0242,0;1.734,18.0242,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;2.6938,1.3169,0;.868,7.5138,0;-.4321,14.7607,0;2.1682,14.7607,0;-.4337,1.2545,0;-.4332,16.2652,0;2.1693,16.2652,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,9.5138,0;.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110150_p0_t1;CHEMBL110150_p7_t0;CHEMBL110150_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t1.sdf

Formula	C₂₂H₂₈N₃O₅S₂
MW	478.6
InChIKey	OJIRXOJLGUOAQE-SVWWKUHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.6274
PSA	178.55
MR	133.132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.72935
PM7_Total_Energy_ev	-5458.43449
PM7_Electronic_Energy_ev	-50403.96881
PM7_Dipole_Debye	18.17029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.647
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	434.65
PM7_COSMO_Volue_cubic_ang	578.24
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	11.647
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-7.942
PM7_Electronigativity_ev	7.942
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	8.512194871794872
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[3-[2-(4-nitrophenyl)ethoxy]propylsulfanyl]ethyl]ammonium
SMILES	c1cc(ccc1CCOCCCSCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)N(=O)=O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCSCCCOCCc1ccc(cc1)N(=O)=O
InChI	1/C22H27N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)/p+1/fC22H28N3O5S2/h23,27H/q+1
InChI_3D	1S/C22H27N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,6,15,14,17,18,20,19,21,22,7,8,10,11,9,12,13,25,23,24,28,29,26,27,30,32,31/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:25.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;s7;s8;;s15;;s14;s16;s16;s18;s9d13;s10;s17s18;d24;d24;s11;s13;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s28;s29;/rC:.0005,15.0113,0;1.7355,15.0113,0;0,1.0058,0;.0005,16.0165,0;1.7355,16.0165,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,16.5242,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,8.5138,0;.868,6.5138,0;2.6938,-.3125,0;.868,17.5242,0;.868,4.5138,0;.002,18.0242,0;1.734,18.0242,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;2.6938,1.3169,0;.868,7.5138,0;-.4321,14.7607,0;2.1682,14.7607,0;-.4337,1.2545,0;-.4332,16.2652,0;2.1693,16.2652,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,9.5138,0;.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110150_p0_t1;CHEMBL110150_p7_t0;CHEMBL110150_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t1.sdf