CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196124 (2538877)

Formula C₂₈H₂₃ClN₄O₇S

MW 595.03

InChIKey MDIHVFILXJYEIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.27

logP 4.5085

PSA 147.38

MR 153.178

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.46081

PM7_Total_Energy_ev -6999.72961

PM7_Electronic_Energy_ev -63831.97183

PM7_Dipole_Debye 8.01586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.768

PM7_COSMO_Area_square_ang 562.37

PM7_COSMO_Volue_cubic_ang 652.33

PM7_Electron_Affinity_ev 1.768

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 3.961197507877399

OPENEYE_Name 2-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-[(3,4,5-trimethoxyphenyl)methoxy]-1,2,4-triazol-4-yl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)Cl)OCc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)COc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccc(cc1)Cl

InChI 1/C28H23ClN4O7S/c1-37-22-12-16(13-23(38-2)24(22)39-3)14-40-27-30-31-28(41-15-21(34)17-8-10-18(29)11-9-17)33(27)32-25(35)19-6-4-5-7-20(19)26(32)36/h4-13H,14-15H2,1-3H3

InChI_3D 1S/C28H23ClN4O7S/c1-37-22-12-16(13-23(38-2)24(22)39-3)14-40-27-30-31-28(41-15-21(34)17-8-10-18(29)11-9-17)33(27)32-25(35)19-6-4-5-7-20(19)26(32)36/h4-13H,14-15H2,1-3H3

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,14,13,18,11,12,23,15,16,17,21,22,19,20,41,29,30,32,31,35,33,34,36,37,38,39,40/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(25,26)(35,36)(37,38)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;d9s10;s9;d10;d15s16;s7d8;;;s11;s12;s13;;;;s14;s23;d19;d20s29;s19s20;s21s22s31;d21;d22;d23;s15s24;s16s25;s17s26;s19s27;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;5.5936,-4.7004,0;6.8828,-3.5392,0;1.736,0,0;1.736,-1.0071,0;5.5887,3.6944,0;5.9052,-3.7501,0;6.2663,-5.4473,0;7.5555,-4.2861,0;7.2507,-5.2439,0;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;4.9759,-6.6027,0;8.839,-3.1232,0;7.6111,-6.9381,0;5.236,-3.0071,0;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;5.9547,-6.3975,0;8.533,-4.0752,0;7.9199,-5.987,0;4.5667,-2.2641,0;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;5.1044,-4.8037,0;7.0365,-3.0634,0;4.8733,-6.1133,0;5.0785,-7.092,0;4.4866,-6.7052,0;8.363,-2.9701,0;9.315,-3.2762,0;8.9921,-2.6471,0;7.1355,-6.7837,0;8.0866,-7.0925,0;7.4566,-7.4136,0;5.6075,-2.6725,0;4.8644,-3.3417,0;4.8595,2.3334,0;5.6038,1.6656,0;

Duplicates CHEMBL5196124

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196124.sdf

Formula	C₂₈H₂₃ClN₄O₇S
MW	595.03
InChIKey	MDIHVFILXJYEIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.27
logP	4.5085
PSA	147.38
MR	153.178
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.46081
PM7_Total_Energy_ev	-6999.72961
PM7_Electronic_Energy_ev	-63831.97183
PM7_Dipole_Debye	8.01586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.768
PM7_COSMO_Area_square_ang	562.37
PM7_COSMO_Volue_cubic_ang	652.33
PM7_Electron_Affinity_ev	1.768
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	3.961197507877399
OPENEYE_Name	2-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-[(3,4,5-trimethoxyphenyl)methoxy]-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)Cl)OCc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)COc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccc(cc1)Cl
InChI	1/C28H23ClN4O7S/c1-37-22-12-16(13-23(38-2)24(22)39-3)14-40-27-30-31-28(41-15-21(34)17-8-10-18(29)11-9-17)33(27)32-25(35)19-6-4-5-7-20(19)26(32)36/h4-13H,14-15H2,1-3H3
InChI_3D	1S/C28H23ClN4O7S/c1-37-22-12-16(13-23(38-2)24(22)39-3)14-40-27-30-31-28(41-15-21(34)17-8-10-18(29)11-9-17)33(27)32-25(35)19-6-4-5-7-20(19)26(32)36/h4-13H,14-15H2,1-3H3
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,14,13,18,11,12,23,15,16,17,21,22,19,20,41,29,30,32,31,35,33,34,36,37,38,39,40/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(25,26)(35,36)(37,38)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;d9s10;s9;d10;d15s16;s7d8;;;s11;s12;s13;;;;s14;s23;d19;d20s29;s19s20;s21s22s31;d21;d22;d23;s15s24;s16s25;s17s26;s19s27;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;5.5936,-4.7004,0;6.8828,-3.5392,0;1.736,0,0;1.736,-1.0071,0;5.5887,3.6944,0;5.9052,-3.7501,0;6.2663,-5.4473,0;7.5555,-4.2861,0;7.2507,-5.2439,0;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;4.9759,-6.6027,0;8.839,-3.1232,0;7.6111,-6.9381,0;5.236,-3.0071,0;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;5.9547,-6.3975,0;8.533,-4.0752,0;7.9199,-5.987,0;4.5667,-2.2641,0;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;5.1044,-4.8037,0;7.0365,-3.0634,0;4.8733,-6.1133,0;5.0785,-7.092,0;4.4866,-6.7052,0;8.363,-2.9701,0;9.315,-3.2762,0;8.9921,-2.6471,0;7.1355,-6.7837,0;8.0866,-7.0925,0;7.4566,-7.4136,0;5.6075,-2.6725,0;4.8644,-3.3417,0;4.8595,2.3334,0;5.6038,1.6656,0;
Duplicates	CHEMBL5196124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196124.sdf