CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111570_p7_t0 (12618)

Formula C₂₈H₃₄N₃O₅S₃

MW 588.77

InChIKey JPSDRNMLHOMLSM-FPBUZVSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 5.1506

PSA 187.28

MR 161.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.73939

PM7_Total_Energy_ev -6455.72559

PM7_Electronic_Energy_ev -69918.91076

PM7_Dipole_Debye 14.43521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.325

PM7_LUMO_Energy_ev -3.978

PM7_COSMO_Area_square_ang 471.39

PM7_COSMO_Volue_cubic_ang 704.65

PM7_Electron_Affinity_ev 3.978

PM7_Ionization_Energy_ev 11.325

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -7.6515

PM7_Electronigativity_ev 7.6515

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 7.968620151082074

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

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CCOCCCSCC[NH2+]CCc3ccc(c4c3sc(n4)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCSCCCOCCc1ccc(cc1)NS(=O)(=O)c1ccccc1

InChI 1/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1/fC28H34N3O5S3/h29,33H/q+1

InChI_3D 1S/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1

AuxInfo 1/1/N:1,2,3,22,10,11,4,5,6,7,8,9,21,20,23,24,26,25,27,28,12,13,15,18,16,14,17,19,31,29,30,34,35,32,33,36,38,37,39/E:(2,3)(5,6)(7,8)(10,11)(34,35)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;s4d5;s6;;s7d8;s9d14;d13s14;d10s11;;s12;s13;;s21;;s20;s22;s22;s24;s14d19;s15;s23s24;;;s16;s19;s25s26;s17s19;s27s28;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s34;s35;s31;/rC:-2.6051,20.2794,0;-1.7405,20.7819,0;-2.608,19.2794,0;.0005,15.0113,0;1.7355,15.0113,0;0,1.0058,0;.0005,16.0165,0;1.7355,16.0165,0;;-.87,20.2793,0;-1.7375,18.7768,0;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,16.5242,0;.868,-.4978,0;1.736,1.0058,0;-.864,19.2742,0;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;.868,18.2742,0;.868,4.5138,0;.502,19.6402,0;-.498,17.9082,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;2.6938,1.3169,0;.868,7.5138,0;.002,18.7742,0;-3.0381,20.5294,0;-1.7412,21.2819,0;-3.0414,19.03,0;-.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;-.4377,20.5306,0;-1.739,18.2768,0;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;1.301,18.5242,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL111570_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p7_t0.sdf

Formula	C₂₈H₃₄N₃O₅S₃
MW	588.77
InChIKey	JPSDRNMLHOMLSM-FPBUZVSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	5.1506
PSA	187.28
MR	161.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.73939
PM7_Total_Energy_ev	-6455.72559
PM7_Electronic_Energy_ev	-69918.91076
PM7_Dipole_Debye	14.43521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.325
PM7_LUMO_Energy_ev	-3.978
PM7_COSMO_Area_square_ang	471.39
PM7_COSMO_Volue_cubic_ang	704.65
PM7_Electron_Affinity_ev	3.978
PM7_Ionization_Energy_ev	11.325
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-7.6515
PM7_Electronigativity_ev	7.6515
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	7.968620151082074
OPENEYE_Name	2-[3-[2-[4-(benzenesulfonamido)phenyl]ethoxy]propylsulfanyl]ethyl-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CCOCCCSCC[NH2+]CCc3ccc(c4c3sc(n4)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCSCCCOCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI	1/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1/fC28H34N3O5S3/h29,33H/q+1
InChI_3D	1S/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1
AuxInfo	1/1/N:1,2,3,22,10,11,4,5,6,7,8,9,21,20,23,24,26,25,27,28,12,13,15,18,16,14,17,19,31,29,30,34,35,32,33,36,38,37,39/E:(2,3)(5,6)(7,8)(10,11)(34,35)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;s4d5;s6;;s7d8;s9d14;d13s14;d10s11;;s12;s13;;s21;;s20;s22;s22;s24;s14d19;s15;s23s24;;;s16;s19;s25s26;s17s19;s27s28;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s34;s35;s31;/rC:-2.6051,20.2794,0;-1.7405,20.7819,0;-2.608,19.2794,0;.0005,15.0113,0;1.7355,15.0113,0;0,1.0058,0;.0005,16.0165,0;1.7355,16.0165,0;;-.87,20.2793,0;-1.7375,18.7768,0;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,16.5242,0;.868,-.4978,0;1.736,1.0058,0;-.864,19.2742,0;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;.868,18.2742,0;.868,4.5138,0;.502,19.6402,0;-.498,17.9082,0;.8675,-1.4978,0;4.2858,.5024,0;.868,11.5138,0;2.6938,1.3169,0;.868,7.5138,0;.002,18.7742,0;-3.0381,20.5294,0;-1.7412,21.2819,0;-3.0414,19.03,0;-.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;-.4377,20.5306,0;-1.739,18.2768,0;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;1.301,18.5242,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL111570_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p7_t0.sdf