CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195144 (2537826)

Formula C₂₃H₂₂N₄O₆S

MW 482.51

InChIKey KNSXDTAVBYVYHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.573

PSA 138.15

MR 126.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.45995

PM7_Total_Energy_ev -5811.19987

PM7_Electronic_Energy_ev -54226.30855

PM7_Dipole_Debye 4.27237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -1.806

PM7_COSMO_Area_square_ang 421.51

PM7_COSMO_Volue_cubic_ang 554.15

PM7_Electron_Affinity_ev 1.806

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -5.319

PM7_Electronigativity_ev 5.319

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 4.026723740392827

OPENEYE_Name 2-[3-acetonylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-4-yl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)C)Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)C

InChI 1/C23H22N4O6S/c1-13(28)12-34-23-25-24-19(11-14-9-17(31-2)20(33-4)18(10-14)32-3)26(23)27-21(29)15-7-5-6-8-16(15)22(27)30/h5-10H,11-12H2,1-4H3

InChI_3D 1S/C23H22N4O6S/c1-13(28)12-34-23-25-24-19(11-14-9-17(31-2)20(33-4)18(10-14)32-3)26(23)27-21(29)15-7-5-6-8-16(15)22(27)30/h5-10H,11-12H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,5,6,22,23,17,9,7,8,10,11,13,12,15,16,14,24,25,26,27,30,28,29,31,32,33,34/E:(2,3)(5,6)(7,8)(9,10)(15,16)(17,18)(21,22)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s7;s8;;s17;;;;s9s13;s17;d13;d14s24;s13s14;s15s16s26;d15;d16;d17;s10s19;s11s20;s12s21;s14s23;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.6976,-4.6696,0;3.0475,-4.1337,0;1.736,0,0;1.736,-1.0071,0;4.0262,-3.9285,0;4.3872,-5.6257,0;2.737,-5.0898,0;3.4053,-5.8406,0;4.8756,-1.313,0;4.8746,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;5.8995,2.7439,0;6.878,2.5377,0;6.0361,-6.1558,0;1.4466,-6.2452,0;3.7657,-7.5348,0;4.5667,-2.2641,0;5.2317,1.9995,0;5.8284,-1.0045,0;5.8275,.0001,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.5887,3.6944,0;5.0586,-6.3667,0;1.7583,-5.295,0;3.0964,-6.7917,0;4.5638,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.1865,-4.5649,0;2.7134,-3.7617,0;6.9811,3.0269,0;6.7749,2.0484,0;7.3672,2.4346,0;5.9306,-5.667,0;6.1416,-6.6445,0;6.5249,-6.0503,0;1.9217,-6.401,0;.9715,-6.0893,0;1.2908,-6.7203,0;4.1372,-7.2001,0;3.3941,-7.8694,0;4.1003,-7.9063,0;4.0912,-2.1096,0;5.0423,-2.4185,0;4.8595,2.3334,0;5.6038,1.6656,0;

Duplicates CHEMBL5195144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195144.sdf

Formula	C₂₃H₂₂N₄O₆S
MW	482.51
InChIKey	KNSXDTAVBYVYHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.573
PSA	138.15
MR	126.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.45995
PM7_Total_Energy_ev	-5811.19987
PM7_Electronic_Energy_ev	-54226.30855
PM7_Dipole_Debye	4.27237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-1.806
PM7_COSMO_Area_square_ang	421.51
PM7_COSMO_Volue_cubic_ang	554.15
PM7_Electron_Affinity_ev	1.806
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-5.319
PM7_Electronigativity_ev	5.319
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	4.026723740392827
OPENEYE_Name	2-[3-acetonylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)C)Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)C
InChI	1/C23H22N4O6S/c1-13(28)12-34-23-25-24-19(11-14-9-17(31-2)20(33-4)18(10-14)32-3)26(23)27-21(29)15-7-5-6-8-16(15)22(27)30/h5-10H,11-12H2,1-4H3
InChI_3D	1S/C23H22N4O6S/c1-13(28)12-34-23-25-24-19(11-14-9-17(31-2)20(33-4)18(10-14)32-3)26(23)27-21(29)15-7-5-6-8-16(15)22(27)30/h5-10H,11-12H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,5,6,22,23,17,9,7,8,10,11,13,12,15,16,14,24,25,26,27,30,28,29,31,32,33,34/E:(2,3)(5,6)(7,8)(9,10)(15,16)(17,18)(21,22)(29,30)(31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s7;s8;;s17;;;;s9s13;s17;d13;d14s24;s13s14;s15s16s26;d15;d16;d17;s10s19;s11s20;s12s21;s14s23;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.6976,-4.6696,0;3.0475,-4.1337,0;1.736,0,0;1.736,-1.0071,0;4.0262,-3.9285,0;4.3872,-5.6257,0;2.737,-5.0898,0;3.4053,-5.8406,0;4.8756,-1.313,0;4.8746,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;5.8995,2.7439,0;6.878,2.5377,0;6.0361,-6.1558,0;1.4466,-6.2452,0;3.7657,-7.5348,0;4.5667,-2.2641,0;5.2317,1.9995,0;5.8284,-1.0045,0;5.8275,.0001,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.5887,3.6944,0;5.0586,-6.3667,0;1.7583,-5.295,0;3.0964,-6.7917,0;4.5638,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.1865,-4.5649,0;2.7134,-3.7617,0;6.9811,3.0269,0;6.7749,2.0484,0;7.3672,2.4346,0;5.9306,-5.667,0;6.1416,-6.6445,0;6.5249,-6.0503,0;1.9217,-6.401,0;.9715,-6.0893,0;1.2908,-6.7203,0;4.1372,-7.2001,0;3.3941,-7.8694,0;4.1003,-7.9063,0;4.0912,-2.1096,0;5.0423,-2.4185,0;4.8595,2.3334,0;5.6038,1.6656,0;
Duplicates	CHEMBL5195144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195144.sdf