CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108249_p0_t0 (8816)

Formula C₂₂H₂₈FN₃O₅S₂

MW 497.6

InChIKey GGDDCZOIKBYOJT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 4.4101

PSA 157.4

MR 127.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.13714

PM7_Total_Energy_ev -5932.64814

PM7_Electronic_Energy_ev -50897.54707

PM7_Dipole_Debye 2.26552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 470.53

PM7_COSMO_Volue_cubic_ang 580.85

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.1954379862851114

OPENEYE_Name 3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-[2-(4-fluorophenyl)ethoxy]ethyl]propane-1-sulfonamide

SMILES c1cc(c2c(c1CCNCCCS(=O)(=O)NCCOCCc3ccc(cc3)F)sc(n2)O)O

Canonical_SMILES Fc1ccc(cc1)CCOCCNS(=O)(=O)CCCNCCc1ccc(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)/f/h28H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;-4.3296,13.5113,0;-2.5946,13.5113,0;;-4.3296,14.5165,0;-2.5946,14.5165,0;-3.4621,13.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;-3.4621,15.0242,0;1.736,1.0058,0;3.2858,.5023,0;-3.4621,12.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,11.0138,0;-3.4621,9.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;-3.4621,16.0242,0;2.6938,1.3169,0;-2.5961,6.5138,0;-.4337,1.2545,0;-4.7623,13.2607,0;-2.162,13.2607,0;-.4327,-.2506,0;-4.7634,14.7652,0;-2.1609,14.7652,0;-2.9621,12.0138,0;-3.9621,12.0138,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.9621,8.0138,0;-3.9621,8.0138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL108249_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p0_t0.sdf

Formula	C₂₂H₂₈FN₃O₅S₂
MW	497.6
InChIKey	GGDDCZOIKBYOJT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	4.4101
PSA	157.4
MR	127.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.13714
PM7_Total_Energy_ev	-5932.64814
PM7_Electronic_Energy_ev	-50897.54707
PM7_Dipole_Debye	2.26552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	470.53
PM7_COSMO_Volue_cubic_ang	580.85
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.1954379862851114
OPENEYE_Name	3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-[2-(4-fluorophenyl)ethoxy]ethyl]propane-1-sulfonamide
SMILES	c1cc(c2c(c1CCNCCCS(=O)(=O)NCCOCCc3ccc(cc3)F)sc(n2)O)O
Canonical_SMILES	Fc1ccc(cc1)CCOCCNS(=O)(=O)CCCNCCc1ccc(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)/f/h28H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;-4.3296,13.5113,0;-2.5946,13.5113,0;;-4.3296,14.5165,0;-2.5946,14.5165,0;-3.4621,13.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;-3.4621,15.0242,0;1.736,1.0058,0;3.2858,.5023,0;-3.4621,12.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,11.0138,0;-3.4621,9.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;-3.4621,16.0242,0;2.6938,1.3169,0;-2.5961,6.5138,0;-.4337,1.2545,0;-4.7623,13.2607,0;-2.162,13.2607,0;-.4327,-.2506,0;-4.7634,14.7652,0;-2.1609,14.7652,0;-2.9621,12.0138,0;-3.9621,12.0138,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.9621,8.0138,0;-3.9621,8.0138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL108249_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108249_p0_t0.sdf