CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110941_p0_t0 (11848)

Formula C₂₃H₃₁N₃O₅S₂

MW 493.64

InChIKey DTPWIWAJFPLHER-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

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 1.73

logP 4.4977

PSA 157.4

MR 132.352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.12558

PM7_Total_Energy_ev -5631.22125

PM7_Electronic_Energy_ev -48264.29184

PM7_Dipole_Debye 6.08766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 507.83

PM7_COSMO_Volue_cubic_ang 586.27

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.447545600858369

OPENEYE_Name ~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-2-[2-(3,5-dimethylphenyl)ethoxy]ethanesulfonamide

SMILES c1cc(c2c(c1CCNCCNS(=O)(=O)CCOCCc3cc(cc(c3)C)C)sc(n2)O)O

Canonical_SMILES Cc1cc(CCOCCS(=O)(=O)NCCNCCc2ccc(c3c2sc(n3)O)O)cc(c1)C

InChI 1/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)/f/h28H

InChI_3D 1S/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)

AuxInfo 1/1/N:14,15,1,2,16,17,18,19,20,21,22,23,3,4,5,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(14,15)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;s16;;s19;s17;;s22;s10d13;s18s19;s20;;;s11;s13;s21s22;s12s13;s23s26d27d28;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;/rC:0,1.0058,0;;1.8732,-7.8875,0;.3706,-7.0199,0;1.8731,-6.1524,0;.868,1.5138,0;.8732,-7.8904,0;2.3757,-7.0229,0;.868,-6.1465,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.3744,-8.7572,0;3.3757,-7.0244,0;.868,2.5138,0;.368,-5.2804,0;-.132,2.5138,0;-1.632,1.6478,0;-2.132,.7817,0;-.132,-4.4144,0;-1.132,-2.6824,0;-1.632,-1.8163,0;2.6938,-.3125,0;-1.132,2.5138,0;-2.632,-.0843,0;-2.998,-1.4503,0;-1.266,-.4503,0;.8675,-1.4978,0;4.2858,.5024,0;-.632,-3.5484,0;2.6938,1.3169,0;-2.132,-.9503,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1232,-8.3205,0;-.1294,-7.0214,0;2.1244,-5.7201,0;.8078,-9.0065,0;-.0589,-8.5078,0;.1251,-9.1905,0;3.3764,-6.5244,0;3.375,-7.5244,0;3.8757,-7.0251,0;1.368,2.5138,0;.868,3.0138,0;.801,-5.0304,0;-.065,-5.5304,0;-.132,2.0138,0;-.132,3.0138,0;-2.065,1.8978,0;-1.199,1.3978,0;-1.699,.5317,0;-2.565,1.0317,0;-.565,-4.6644,0;.301,-4.1644,0;-.699,-2.4324,0;-1.565,-2.9324,0;-2.065,-2.0663,0;-1.199,-1.5663,0;-1.382,2.9468,0;-3.132,-.0843,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110941_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t0.sdf

Formula	C₂₃H₃₁N₃O₅S₂
MW	493.64
InChIKey	DTPWIWAJFPLHER-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
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	1.73
logP	4.4977
PSA	157.4
MR	132.352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.12558
PM7_Total_Energy_ev	-5631.22125
PM7_Electronic_Energy_ev	-48264.29184
PM7_Dipole_Debye	6.08766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	507.83
PM7_COSMO_Volue_cubic_ang	586.27
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.447545600858369
OPENEYE_Name	~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-2-[2-(3,5-dimethylphenyl)ethoxy]ethanesulfonamide
SMILES	c1cc(c2c(c1CCNCCNS(=O)(=O)CCOCCc3cc(cc(c3)C)C)sc(n2)O)O
Canonical_SMILES	Cc1cc(CCOCCS(=O)(=O)NCCNCCc2ccc(c3c2sc(n3)O)O)cc(c1)C
InChI	1/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)/f/h28H
InChI_3D	1S/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)
AuxInfo	1/1/N:14,15,1,2,16,17,18,19,20,21,22,23,3,4,5,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(14,15)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;s16;;s19;s17;;s22;s10d13;s18s19;s20;;;s11;s13;s21s22;s12s13;s23s26d27d28;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;/rC:0,1.0058,0;;1.8732,-7.8875,0;.3706,-7.0199,0;1.8731,-6.1524,0;.868,1.5138,0;.8732,-7.8904,0;2.3757,-7.0229,0;.868,-6.1465,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.3744,-8.7572,0;3.3757,-7.0244,0;.868,2.5138,0;.368,-5.2804,0;-.132,2.5138,0;-1.632,1.6478,0;-2.132,.7817,0;-.132,-4.4144,0;-1.132,-2.6824,0;-1.632,-1.8163,0;2.6938,-.3125,0;-1.132,2.5138,0;-2.632,-.0843,0;-2.998,-1.4503,0;-1.266,-.4503,0;.8675,-1.4978,0;4.2858,.5024,0;-.632,-3.5484,0;2.6938,1.3169,0;-2.132,-.9503,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1232,-8.3205,0;-.1294,-7.0214,0;2.1244,-5.7201,0;.8078,-9.0065,0;-.0589,-8.5078,0;.1251,-9.1905,0;3.3764,-6.5244,0;3.375,-7.5244,0;3.8757,-7.0251,0;1.368,2.5138,0;.868,3.0138,0;.801,-5.0304,0;-.065,-5.5304,0;-.132,2.0138,0;-.132,3.0138,0;-2.065,1.8978,0;-1.199,1.3978,0;-1.699,.5317,0;-2.565,1.0317,0;-.565,-4.6644,0;.301,-4.1644,0;-.699,-2.4324,0;-1.565,-2.9324,0;-2.065,-2.0663,0;-1.199,-1.5663,0;-1.382,2.9468,0;-3.132,-.0843,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110941_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t0.sdf