CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185439 (2527226)

Formula C₂₈H₂₃ClN₄O₆S

MW 579.03

InChIKey KDCZPEWJXMUVHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

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 2

XLogP3 0

XLogP 5.48

logP 4.5203

PSA 138.15

MR 151.653

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.22209

PM7_Total_Energy_ev -6705.41746

PM7_Electronic_Energy_ev -70058.23226

PM7_Dipole_Debye 6.20677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 446

PM7_COSMO_Volue_cubic_ang 664.12

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 4.1270432941341175

OPENEYE_Name 2-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-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)c4ccc(cc4)Cl)Cc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccc(cc1)Cl

InChI 1/C28H23ClN4O6S/c1-37-22-12-16(13-23(38-2)25(22)39-3)14-24-30-31-28(40-15-21(34)17-8-10-18(29)11-9-17)32(24)33-26(35)19-6-4-5-7-20(19)27(33)36/h4-13H,14-15H2,1-3H3

InChI_3D 1S/C28H23ClN4O6S/c1-37-22-12-16(13-23(38-2)25(22)39-3)14-24-30-31-28(40-15-21(34)17-8-10-18(29)11-9-17)32(24)33-26(35)19-6-4-5-7-20(19)27(33)36/h4-13H,14-15H2,1-3H3

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,14,13,18,11,12,23,15,16,19,17,21,22,20,40,29,30,31,32,35,33,34,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)(35,36)(37,38)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;d9s10;s9;d10;d15s16;s7d8;;;s11;s12;s13;;;;s14s19;s23;d19;d20s29;s19s20;s21s22s31;d21;d22;d23;s15s24;s16s25;s17s26;s20s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.2587,4.4368,0;4.6096,3.8977,0;5.9464,5.3922,0;4.2973,4.8531,0;4.6976,-4.6696,0;3.0475,-4.1337,0;1.736,0,0;1.736,-1.0071,0;5.5887,3.6944,0;4.0262,-3.9285,0;4.3872,-5.6257,0;2.737,-5.0898,0;3.4053,-5.8406,0;4.9641,5.6053,0;4.8756,-1.313,0;4.8746,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;5.8995,2.7439,0;6.0361,-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;6.878,2.5377,0;5.0586,-6.3667,0;1.7583,-5.295,0;3.0964,-6.7917,0;4.5638,1.2552,0;4.6534,6.5558,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.7478,4.333,0;4.2762,3.525,0;6.2814,5.7634,0;3.8077,4.9548,0;5.1865,-4.5649,0;2.7134,-3.7617,0;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 CHEMBL5185439

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185439.sdf

Formula	C₂₈H₂₃ClN₄O₆S
MW	579.03
InChIKey	KDCZPEWJXMUVHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
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	2
XLogP3	0
XLogP	5.48
logP	4.5203
PSA	138.15
MR	151.653
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.22209
PM7_Total_Energy_ev	-6705.41746
PM7_Electronic_Energy_ev	-70058.23226
PM7_Dipole_Debye	6.20677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	446
PM7_COSMO_Volue_cubic_ang	664.12
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	4.1270432941341175
OPENEYE_Name	2-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-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)c4ccc(cc4)Cl)Cc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccc(cc1)Cl
InChI	1/C28H23ClN4O6S/c1-37-22-12-16(13-23(38-2)25(22)39-3)14-24-30-31-28(40-15-21(34)17-8-10-18(29)11-9-17)32(24)33-26(35)19-6-4-5-7-20(19)27(33)36/h4-13H,14-15H2,1-3H3
InChI_3D	1S/C28H23ClN4O6S/c1-37-22-12-16(13-23(38-2)25(22)39-3)14-24-30-31-28(40-15-21(34)17-8-10-18(29)11-9-17)32(24)33-26(35)19-6-4-5-7-20(19)27(33)36/h4-13H,14-15H2,1-3H3
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,14,13,18,11,12,23,15,16,19,17,21,22,20,40,29,30,31,32,35,33,34,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)(35,36)(37,38)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;d9s10;s9;d10;d15s16;s7d8;;;s11;s12;s13;;;;s14s19;s23;d19;d20s29;s19s20;s21s22s31;d21;d22;d23;s15s24;s16s25;s17s26;s20s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.2587,4.4368,0;4.6096,3.8977,0;5.9464,5.3922,0;4.2973,4.8531,0;4.6976,-4.6696,0;3.0475,-4.1337,0;1.736,0,0;1.736,-1.0071,0;5.5887,3.6944,0;4.0262,-3.9285,0;4.3872,-5.6257,0;2.737,-5.0898,0;3.4053,-5.8406,0;4.9641,5.6053,0;4.8756,-1.313,0;4.8746,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;5.8995,2.7439,0;6.0361,-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;6.878,2.5377,0;5.0586,-6.3667,0;1.7583,-5.295,0;3.0964,-6.7917,0;4.5638,1.2552,0;4.6534,6.5558,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.7478,4.333,0;4.2762,3.525,0;6.2814,5.7634,0;3.8077,4.9548,0;5.1865,-4.5649,0;2.7134,-3.7617,0;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	CHEMBL5185439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185439.sdf