CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108249_p7_t0 (8818)

Formula C₂₂H₂₉FN₃O₅S₂

MW 498.61

InChIKey GGDDCZOIKBYOJT-BUWNNJAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 16

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 1.77

logP 2.993

PSA 161.98

MR 128.443

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.28653

PM7_Total_Energy_ev -5940.48294

PM7_Electronic_Energy_ev -54009.35563

PM7_Dipole_Debye 16.62084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.989

PM7_LUMO_Energy_ev -3.429

PM7_COSMO_Area_square_ang 434.79

PM7_COSMO_Volue_cubic_ang 576.8

PM7_Electron_Affinity_ev 3.429

PM7_Ionization_Energy_ev 10.989

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -7.209

PM7_Electronigativity_ev 7.209

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 6.874296428571428

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

SMILES c1cc(c2c(c1CC[NH2+]CCCS(=O)(=O)NCCOCCc3ccc(cc3)F)sc(n2)O)O

Canonical_SMILES Fc1ccc(cc1)CCOCCNS(=O)(=O)CCC[NH2+]CCc1ccc(c2c1sc(n2)O)O

InChI 1/C22H28FN3O5S2/c23-18-5-2-16(3-6-18)9-13-31-14-12-25-33(29,30)15-1-10-24-11-8-17-4-7-19(27)20-21(17)32-22(28)26-20/h2-7,24-25,27H,1,8-15H2,(H,26,28)/p+1/fC22H29FN3O5S2/h24,28H/q+1

InChI_3D 1S/C22H28FN3O5S2/c23-18-5-2-16(3-6-18)9-13-31-14-12-25-33(29,30)15-1-10-24-11-8-17-4-7-19(27)20-21(17)32-22(28)26-20/h2-7,24-25,27H,1,8-15H2,(H,26,28)/p+1

AuxInfo 1/1/N:16,2,3,1,5,6,4,15,14,18,17,19,20,21,22,7,8,11,10,9,12,13,31,24,25,23,28,29,26,27,30,32,33/E:(2,3)(5,6)(29,30)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;s5d6;d8s9;;s7;s8;;s15;s16;;s14;s19;s16;s9d13;s17s18;s19;;;s10;s13;s20s21;s11;s12s13;s22s25d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;s29;s24;/rC:0,1.0058,0;6.0613,13.5138,0;6.9288,12.0113,0;;6.9318,14.0164,0;7.7993,12.5139,0;6.0642,12.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;7.8052,13.519,0;1.736,1.0058,0;3.2858,.5023,0;5.1981,12.0138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;1.734,10.0138,0;4.3321,11.5138,0;2.6001,10.5138,0;.868,7.5138,0;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;3.4661,11.0138,0;8.6712,14.019,0;2.6938,1.3169,0;.868,8.5138,0;-.4337,1.2545,0;5.6279,13.7632,0;6.928,11.5113,0;-.4327,-.2506,0;6.9303,14.5164,0;8.2316,12.2626,0;5.4481,11.5808,0;4.9481,12.4468,0;.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;1.984,9.5808,0;1.484,10.4468,0;4.5821,11.0808,0;4.0821,11.9468,0;2.3501,10.9468,0;2.8501,10.0808,0;.368,7.5138,0;1.368,7.5138,0;.368,4.5138,0;.435,9.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL108249_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p7_t0.sdf

Formula	C₂₂H₂₉FN₃O₅S₂
MW	498.61
InChIKey	GGDDCZOIKBYOJT-BUWNNJAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	16
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	1.77
logP	2.993
PSA	161.98
MR	128.443
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.28653
PM7_Total_Energy_ev	-5940.48294
PM7_Electronic_Energy_ev	-54009.35563
PM7_Dipole_Debye	16.62084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.989
PM7_LUMO_Energy_ev	-3.429
PM7_COSMO_Area_square_ang	434.79
PM7_COSMO_Volue_cubic_ang	576.8
PM7_Electron_Affinity_ev	3.429
PM7_Ionization_Energy_ev	10.989
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-7.209
PM7_Electronigativity_ev	7.209
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	6.874296428571428
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-[2-(4-fluorophenyl)ethoxy]ethylsulfamoyl]propyl]ammonium
SMILES	c1cc(c2c(c1CC[NH2+]CCCS(=O)(=O)NCCOCCc3ccc(cc3)F)sc(n2)O)O
Canonical_SMILES	Fc1ccc(cc1)CCOCCNS(=O)(=O)CCC[NH2+]CCc1ccc(c2c1sc(n2)O)O
InChI	1/C22H28FN3O5S2/c23-18-5-2-16(3-6-18)9-13-31-14-12-25-33(29,30)15-1-10-24-11-8-17-4-7-19(27)20-21(17)32-22(28)26-20/h2-7,24-25,27H,1,8-15H2,(H,26,28)/p+1/fC22H29FN3O5S2/h24,28H/q+1
InChI_3D	1S/C22H28FN3O5S2/c23-18-5-2-16(3-6-18)9-13-31-14-12-25-33(29,30)15-1-10-24-11-8-17-4-7-19(27)20-21(17)32-22(28)26-20/h2-7,24-25,27H,1,8-15H2,(H,26,28)/p+1
AuxInfo	1/1/N:16,2,3,1,5,6,4,15,14,18,17,19,20,21,22,7,8,11,10,9,12,13,31,24,25,23,28,29,26,27,30,32,33/E:(2,3)(5,6)(29,30)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;s5d6;d8s9;;s7;s8;;s15;s16;;s14;s19;s16;s9d13;s17s18;s19;;;s10;s13;s20s21;s11;s12s13;s22s25d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;s29;s24;/rC:0,1.0058,0;6.0613,13.5138,0;6.9288,12.0113,0;;6.9318,14.0164,0;7.7993,12.5139,0;6.0642,12.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;7.8052,13.519,0;1.736,1.0058,0;3.2858,.5023,0;5.1981,12.0138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;1.734,10.0138,0;4.3321,11.5138,0;2.6001,10.5138,0;.868,7.5138,0;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;3.4661,11.0138,0;8.6712,14.019,0;2.6938,1.3169,0;.868,8.5138,0;-.4337,1.2545,0;5.6279,13.7632,0;6.928,11.5113,0;-.4327,-.2506,0;6.9303,14.5164,0;8.2316,12.2626,0;5.4481,11.5808,0;4.9481,12.4468,0;.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;1.984,9.5808,0;1.484,10.4468,0;4.5821,11.0808,0;4.0821,11.9468,0;2.3501,10.9468,0;2.8501,10.0808,0;.368,7.5138,0;1.368,7.5138,0;.368,4.5138,0;.435,9.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL108249_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p7_t0.sdf