CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109730_p0_t1 (10471)

Formula C₂₂H₂₈N₃O₇S₂

MW 510.6

InChIKey JAKSDKYIJCDJGE-LANXHSRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 3.3898

PSA 195.77

MR 134.505

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.50692

PM7_Total_Energy_ev -6048.95328

PM7_Electronic_Energy_ev -59212.11551

PM7_Dipole_Debye 13.21024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.478

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 413.86

PM7_COSMO_Volue_cubic_ang 580.38

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 11.478

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.601

PM7_Electronigativity_ev 7.601

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 7.451018957957183

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

SMILES c1ccc(c(c1)CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)N(=O)=O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCS(=O)(=O)CCOCCc1ccccc1N(=O)=O

InChI 1/C22H27N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)/p+1/fC22H28N3O7S2/h23,27H/q+1

InChI_3D 1S/C22H27N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)/p+1

AuxInfo 1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,25,23,24,30,31,26,27,28,29,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:25.5,34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9d13;s10;s17s18;d24;d24;;;s11;s13;s19s20;s12s13;s21s22d28d29;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;s30;s31;/rC:-.0041,16.0139,0;.8591,16.5189,0;-.004,15.0138,0;0,1.0058,0;1.7311,16.0189,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;1.74,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;2.6075,14.5164,0;.868,4.5138,0;3.472,15.0189,0;2.6104,13.5164,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4378,16.2626,0;.8569,17.0189,0;-.4366,14.7632,0;-.4337,1.2545,0;2.1626,16.2715,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.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;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL109730_p0_t1;CHEMBL109730_p7_t0;CHEMBL109730_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t1.sdf

Formula	C₂₂H₂₈N₃O₇S₂
MW	510.6
InChIKey	JAKSDKYIJCDJGE-LANXHSRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	3.3898
PSA	195.77
MR	134.505
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.50692
PM7_Total_Energy_ev	-6048.95328
PM7_Electronic_Energy_ev	-59212.11551
PM7_Dipole_Debye	13.21024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.478
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	413.86
PM7_COSMO_Volue_cubic_ang	580.38
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	11.478
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.601
PM7_Electronigativity_ev	7.601
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	7.451018957957183
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-[2-(2-nitrophenyl)ethoxy]ethylsulfonyl]propyl]ammonium
SMILES	c1ccc(c(c1)CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)N(=O)=O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCS(=O)(=O)CCOCCc1ccccc1N(=O)=O
InChI	1/C22H27N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)/p+1/fC22H28N3O7S2/h23,27H/q+1
InChI_3D	1S/C22H27N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)/p+1
AuxInfo	1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,25,23,24,30,31,26,27,28,29,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:25.5,34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9d13;s10;s17s18;d24;d24;;;s11;s13;s19s20;s12s13;s21s22d28d29;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;s30;s31;/rC:-.0041,16.0139,0;.8591,16.5189,0;-.004,15.0138,0;0,1.0058,0;1.7311,16.0189,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;1.74,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;2.6075,14.5164,0;.868,4.5138,0;3.472,15.0189,0;2.6104,13.5164,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4378,16.2626,0;.8569,17.0189,0;-.4366,14.7632,0;-.4337,1.2545,0;2.1626,16.2715,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.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;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL109730_p0_t1;CHEMBL109730_p7_t0;CHEMBL109730_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t1.sdf