CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109461 (10160)

Formula C₂₃H₂₀N₂O₆S

MW 452.48

InChIKey ZWAFLXBKUPYHMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.2661

PSA 101.6

MR 123.812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.15205

PM7_Total_Energy_ev -5414.70796

PM7_Electronic_Energy_ev -48636.29865

PM7_Dipole_Debye 4.10436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 390.68

PM7_COSMO_Volue_cubic_ang 511.65

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 3.0611099660249153

OPENEYE_Name [(1~{R})-3-benzyl-2,2,4-trioxo-2$l^{6},1,3-benzothiadiazin-1-yl]methoxymethyl benzoate

SMILES c1ccc(cc1)C(=O)OCOCN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4

Canonical_SMILES O=C(c1ccccc1)OCOCN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C23H20N2O6S/c26-22-20-13-7-8-14-21(20)25(16-30-17-31-23(27)19-11-5-2-6-12-19)32(28,29)24(22)15-18-9-3-1-4-10-18/h1-14H,15-17H2

InChI_3D 1S/C23H20N2O6S/c26-22-20-13-7-8-14-21(20)25(16-30-17-31-23(27)19-11-5-2-6-12-19)32(28,29)24(22)15-18-9-3-1-4-10-18/h1-14H,15-17H2

AuxInfo 1/0/N:2,1,6,7,4,5,3,8,12,13,10,11,9,14,21,22,23,17,16,15,18,19,20,25,24,26,27,28,29,31,30,32/E:(3,4)(5,6)(9,10)(11,12)(28,29)/CRV:32.6/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;;;s18s22;s19s21;d19;d20;;;s20s23;s22s23;s24s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;/rC:1.7383,9.7712,0;7.5923,-2.3948,0;;2.6058,9.2738,0;.8708,9.2736,0;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;2.6059,8.2686,0;.8709,8.2684,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;1.7385,7.7608,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7386,6.7608,0;4.9893,-.8827,0;2.605,3.2609,0;2.6048,5.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;.8726,6.2607,0;3.8219,1.9422,0;4.4619,.8278,0;2.6047,6.2609,0;2.6049,4.2609,0;3.4774,1.0034,0;1.7382,10.2712,0;8.0247,-2.646,0;-.4327,-.2506,0;3.0384,9.5245,0;.4381,9.5242,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;3.0397,8.0199,0;.4372,8.0196,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;4.7381,-1.315,0;5.2405,-.4503,0;2.105,3.2608,0;3.105,3.261,0;3.1048,5.261,0;2.1048,5.2608,0;

Duplicates CHEMBL109461

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109461.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109461.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109461.sdf

Formula	C₂₃H₂₀N₂O₆S
MW	452.48
InChIKey	ZWAFLXBKUPYHMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.2661
PSA	101.6
MR	123.812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.15205
PM7_Total_Energy_ev	-5414.70796
PM7_Electronic_Energy_ev	-48636.29865
PM7_Dipole_Debye	4.10436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	390.68
PM7_COSMO_Volue_cubic_ang	511.65
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	3.0611099660249153
OPENEYE_Name	[(1~{R})-3-benzyl-2,2,4-trioxo-2$l^{6},1,3-benzothiadiazin-1-yl]methoxymethyl benzoate
SMILES	c1ccc(cc1)C(=O)OCOCN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4
Canonical_SMILES	O=C(c1ccccc1)OCOCN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C23H20N2O6S/c26-22-20-13-7-8-14-21(20)25(16-30-17-31-23(27)19-11-5-2-6-12-19)32(28,29)24(22)15-18-9-3-1-4-10-18/h1-14H,15-17H2
InChI_3D	1S/C23H20N2O6S/c26-22-20-13-7-8-14-21(20)25(16-30-17-31-23(27)19-11-5-2-6-12-19)32(28,29)24(22)15-18-9-3-1-4-10-18/h1-14H,15-17H2
AuxInfo	1/0/N:2,1,6,7,4,5,3,8,12,13,10,11,9,14,21,22,23,17,16,15,18,19,20,25,24,26,27,28,29,31,30,32/E:(3,4)(5,6)(9,10)(11,12)(28,29)/CRV:32.6/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;;;s18s22;s19s21;d19;d20;;;s20s23;s22s23;s24s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;/rC:1.7383,9.7712,0;7.5923,-2.3948,0;;2.6058,9.2738,0;.8708,9.2736,0;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;2.6059,8.2686,0;.8709,8.2684,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;1.7385,7.7608,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7386,6.7608,0;4.9893,-.8827,0;2.605,3.2609,0;2.6048,5.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;.8726,6.2607,0;3.8219,1.9422,0;4.4619,.8278,0;2.6047,6.2609,0;2.6049,4.2609,0;3.4774,1.0034,0;1.7382,10.2712,0;8.0247,-2.646,0;-.4327,-.2506,0;3.0384,9.5245,0;.4381,9.5242,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;3.0397,8.0199,0;.4372,8.0196,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;4.7381,-1.315,0;5.2405,-.4503,0;2.105,3.2608,0;3.105,3.261,0;3.1048,5.261,0;2.1048,5.2608,0;
Duplicates	CHEMBL109461
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109461.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109461.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109461.sdf