CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111159_p7_t0 (12120)

Formula C₂₃H₃₂N₃O₅S₂

MW 494.64

InChIKey HEBXQOKNCREOII-LVIYBFELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 6

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 0

XLogP3 0

XLogP 2.59

logP 3.4282

PSA 161.98

MR 133.61

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.75162

PM7_Total_Energy_ev -5638.71974

PM7_Electronic_Energy_ev -54009.85647

PM7_Dipole_Debye 13.36533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.412

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 450.93

PM7_COSMO_Volue_cubic_ang 602.24

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 11.412

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -7.754

PM7_Electronigativity_ev 7.754

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 8.218222525970475

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-(3,5-dimethylphenyl)ethoxymethylsulfamoyl]propyl]ammonium

SMILES c1cc(c2c(c1CC[NH2+]CCCS(=O)(=O)NCOCCc3cc(cc(c3)C)C)sc(n2)O)O

Canonical_SMILES Cc1cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)cc(c1)C

InChI 1/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)/p+1/fC23H32N3O5S2/h24,28H/q+1

InChI_3D 1S/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)/p+1

AuxInfo 1/1/N:14,15,18,1,2,16,17,20,19,21,22,3,4,5,23,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(13,14)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;;s16;s18;s17;s18;;s10d13;s19s20;s23;;;s11;s13;s21s23;s12s13;s22s26d27d28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;s30;s25;/rC:0,1.0058,0;;-5.2032,13.019,0;-4.3356,11.5164,0;-3.4681,13.0189,0;.868,1.5138,0;-5.2061,12.019,0;-4.3386,13.5215,0;-3.4621,12.0138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.0728,11.5202,0;-4.34,14.5215,0;.868,2.5138,0;-2.5961,11.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;-1.7301,11.0138,0;.868,7.5138,0;.002,10.0138,0;2.6938,-.3125,0;.868,4.5138,0;.868,9.5138,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-.864,10.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4337,1.2545,0;-.4327,-.2506,0;-5.6362,13.269,0;-4.337,11.0164,0;-3.0358,13.2702,0;-6.3222,11.9536,0;-5.8235,11.0869,0;-6.5062,11.2709,0;-3.84,14.5223,0;-4.84,14.5208,0;-4.3408,15.0215,0;.368,2.5138,0;1.368,2.5138,0;-2.8461,11.0808,0;-2.3461,11.9468,0;.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;-1.9801,10.5808,0;-1.4801,11.4468,0;.368,7.5138,0;1.368,7.5138,0;.252,10.4468,0;-.248,9.5808,0;.368,4.5138,0;1.301,9.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL111159_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p7_t0.sdf

Formula	C₂₃H₃₂N₃O₅S₂
MW	494.64
InChIKey	HEBXQOKNCREOII-LVIYBFELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	6
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	0
XLogP3	0
XLogP	2.59
logP	3.4282
PSA	161.98
MR	133.61
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.75162
PM7_Total_Energy_ev	-5638.71974
PM7_Electronic_Energy_ev	-54009.85647
PM7_Dipole_Debye	13.36533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.412
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	450.93
PM7_COSMO_Volue_cubic_ang	602.24
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	11.412
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-7.754
PM7_Electronigativity_ev	7.754
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	8.218222525970475
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-(3,5-dimethylphenyl)ethoxymethylsulfamoyl]propyl]ammonium
SMILES	c1cc(c2c(c1CC[NH2+]CCCS(=O)(=O)NCOCCc3cc(cc(c3)C)C)sc(n2)O)O
Canonical_SMILES	Cc1cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)cc(c1)C
InChI	1/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)/p+1/fC23H32N3O5S2/h24,28H/q+1
InChI_3D	1S/C23H31N3O5S2/c1-16-12-17(2)14-18(13-16)7-10-31-15-25-33(29,30)11-3-8-24-9-6-19-4-5-20(27)21-22(19)32-23(28)26-21/h4-5,12-14,24-25,27H,3,6-11,15H2,1-2H3,(H,26,28)/p+1
AuxInfo	1/1/N:14,15,18,1,2,16,17,20,19,21,22,3,4,5,23,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(13,14)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;;s16;s18;s17;s18;;s10d13;s19s20;s23;;;s11;s13;s21s23;s12s13;s22s26d27d28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;s30;s25;/rC:0,1.0058,0;;-5.2032,13.019,0;-4.3356,11.5164,0;-3.4681,13.0189,0;.868,1.5138,0;-5.2061,12.019,0;-4.3386,13.5215,0;-3.4621,12.0138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.0728,11.5202,0;-4.34,14.5215,0;.868,2.5138,0;-2.5961,11.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;-1.7301,11.0138,0;.868,7.5138,0;.002,10.0138,0;2.6938,-.3125,0;.868,4.5138,0;.868,9.5138,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-.864,10.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4337,1.2545,0;-.4327,-.2506,0;-5.6362,13.269,0;-4.337,11.0164,0;-3.0358,13.2702,0;-6.3222,11.9536,0;-5.8235,11.0869,0;-6.5062,11.2709,0;-3.84,14.5223,0;-4.84,14.5208,0;-4.3408,15.0215,0;.368,2.5138,0;1.368,2.5138,0;-2.8461,11.0808,0;-2.3461,11.9468,0;.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;-1.9801,10.5808,0;-1.4801,11.4468,0;.368,7.5138,0;1.368,7.5138,0;.252,10.4468,0;-.248,9.5808,0;.368,4.5138,0;1.301,9.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL111159_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111159_p7_t0.sdf