CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108817 (9447)

Formula C₂₃H₂₀N₂O₅S

MW 436.48

InChIKey LDULEPBGXYGGLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.369

PSA 92.37

MR 123.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.92026

PM7_Total_Energy_ev -5119.24933

PM7_Electronic_Energy_ev -45421.81276

PM7_Dipole_Debye 6.51214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 383.18

PM7_COSMO_Volue_cubic_ang 500.76

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.2283868940214124

OPENEYE_Name (1~{S})-3-benzyl-1-[2-(4-methoxyphenyl)-2-oxo-ethyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C23H20N2O5S/c1-30-19-13-11-18(12-14-19)22(26)16-24-21-10-6-5-9-20(21)23(27)25(31(24,28)29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3

InChI_3D 1S/C23H20N2O5S/c1-30-19-13-11-18(12-14-19)22(26)16-24-21-10-6-5-9-20(21)23(27)25(31(24,28)29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3

AuxInfo 1/0/N:21,1,3,4,2,5,9,10,6,11,7,8,12,13,22,23,16,15,18,14,17,20,19,24,25,27,26,28,29,30,31/E:(3,4)(7,8)(11,12)(13,14)(28,29)/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;d6;s7d8;d9s10;d11s14;s12d13;s14;s15;;s16;s20;s17s23;s19s22;d19;d20;;;s18s21;s24s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;3.4678,5.761,0;4.3355,4.2586,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;4.3383,6.2637,0;5.206,4.7613,0;1.736,-.0012,0;3.4709,4.761,0;5.854,-1.385,0;1.7374,1.0057,0;5.2118,5.7664,0;2.6026,-.5032,0;2.6049,4.2609,0;6.0777,7.2665,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;1.7388,4.7608,0;3.8219,1.9422,0;4.4619,.8278,0;6.0778,6.2665,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;3.0344,6.0103,0;4.3348,3.7586,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;4.3368,6.7637,0;5.6383,4.51,0;5.5777,7.2664,0;6.5777,7.2665,0;6.0776,7.7665,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL108817

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108817.sdf

Formula	C₂₃H₂₀N₂O₅S
MW	436.48
InChIKey	LDULEPBGXYGGLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.369
PSA	92.37
MR	123.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.92026
PM7_Total_Energy_ev	-5119.24933
PM7_Electronic_Energy_ev	-45421.81276
PM7_Dipole_Debye	6.51214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	383.18
PM7_COSMO_Volue_cubic_ang	500.76
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.2283868940214124
OPENEYE_Name	(1~{S})-3-benzyl-1-[2-(4-methoxyphenyl)-2-oxo-ethyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C23H20N2O5S/c1-30-19-13-11-18(12-14-19)22(26)16-24-21-10-6-5-9-20(21)23(27)25(31(24,28)29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChI_3D	1S/C23H20N2O5S/c1-30-19-13-11-18(12-14-19)22(26)16-24-21-10-6-5-9-20(21)23(27)25(31(24,28)29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
AuxInfo	1/0/N:21,1,3,4,2,5,9,10,6,11,7,8,12,13,22,23,16,15,18,14,17,20,19,24,25,27,26,28,29,30,31/E:(3,4)(7,8)(11,12)(13,14)(28,29)/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;d6;s7d8;d9s10;d11s14;s12d13;s14;s15;;s16;s20;s17s23;s19s22;d19;d20;;;s18s21;s24s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;3.4678,5.761,0;4.3355,4.2586,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;4.3383,6.2637,0;5.206,4.7613,0;1.736,-.0012,0;3.4709,4.761,0;5.854,-1.385,0;1.7374,1.0057,0;5.2118,5.7664,0;2.6026,-.5032,0;2.6049,4.2609,0;6.0777,7.2665,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;1.7388,4.7608,0;3.8219,1.9422,0;4.4619,.8278,0;6.0778,6.2665,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;3.0344,6.0103,0;4.3348,3.7586,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;4.3368,6.7637,0;5.6383,4.51,0;5.5777,7.2664,0;6.5777,7.2665,0;6.0776,7.7665,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL108817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108817.sdf