CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186366 (2528222)

Formula C₂₈H₂₄N₄O₆S

MW 544.58

InChIKey DTKAJCOZXZWYRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

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 1

XLogP3 0

XLogP 4.86

logP 3.8669

PSA 138.15

MR 146.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.99038

PM7_Total_Energy_ev -6451.68288

PM7_Electronic_Energy_ev -64275.9035

PM7_Dipole_Debye 5.60968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -1.757

PM7_COSMO_Area_square_ang 471.95

PM7_COSMO_Volue_cubic_ang 630.36

PM7_Electron_Affinity_ev 1.757

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 3.957943038423366

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

SMILES c1ccc(cc1)C(=O)CSc2nnc(n2N3C(=O)c4ccccc4C3=O)Cc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccccc1

InChI 1/C28H24N4O6S/c1-36-22-13-17(14-23(37-2)25(22)38-3)15-24-29-30-28(39-16-21(33)18-9-5-4-6-10-18)31(24)32-26(34)19-11-7-8-12-20(19)27(32)35/h4-14H,15-16H2,1-3H3

InChI_3D 1S/C28H24N4O6S/c1-36-22-13-17(14-23(37-2)25(22)38-3)15-24-29-30-28(39-16-21(33)18-9-5-4-6-10-18)31(24)32-26(34)19-11-7-8-12-20(19)27(32)35/h4-14H,15-16H2,1-3H3

AuxInfo 1/0/N:24,25,26,1,4,5,2,3,8,9,6,7,10,11,27,28,15,14,12,13,23,16,17,19,18,21,22,20,29,30,31,32,35,33,34,36,37,38,39/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(22,23)(26,27)(34,35)(36,37)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d7s12;d8s9;d10s11;s10;d11;d16s17;;;s12;s13;s14;;;;s15s19;s23;d19;d20s29;s19s20;s21s22s31;d21;d22;d23;s16s24;s17s25;s18s26;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:4.9641,5.6053,0;;0,-1.0058,0;4.2941,4.8628,0;5.9432,5.4019,0;.868,.5079,0;.868,-1.5037,0;4.6064,3.9074,0;6.2556,4.4465,0;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;4.8756,-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;4.8087,6.0805,0;-.4337,.2487,0;-.4327,-1.2564,0;3.805,4.9666,0;6.2766,5.7746,0;.868,1.0079,0;.8677,-2.0037,0;4.2714,3.5362,0;6.7451,4.3448,0;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 CHEMBL5186366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186366.sdf

Formula	C₂₈H₂₄N₄O₆S
MW	544.58
InChIKey	DTKAJCOZXZWYRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
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	1
XLogP3	0
XLogP	4.86
logP	3.8669
PSA	138.15
MR	146.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.99038
PM7_Total_Energy_ev	-6451.68288
PM7_Electronic_Energy_ev	-64275.9035
PM7_Dipole_Debye	5.60968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-1.757
PM7_COSMO_Area_square_ang	471.95
PM7_COSMO_Volue_cubic_ang	630.36
PM7_Electron_Affinity_ev	1.757
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	3.957943038423366
OPENEYE_Name	2-[3-phenacylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc(cc1)C(=O)CSc2nnc(n2N3C(=O)c4ccccc4C3=O)Cc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccccc1
InChI	1/C28H24N4O6S/c1-36-22-13-17(14-23(37-2)25(22)38-3)15-24-29-30-28(39-16-21(33)18-9-5-4-6-10-18)31(24)32-26(34)19-11-7-8-12-20(19)27(32)35/h4-14H,15-16H2,1-3H3
InChI_3D	1S/C28H24N4O6S/c1-36-22-13-17(14-23(37-2)25(22)38-3)15-24-29-30-28(39-16-21(33)18-9-5-4-6-10-18)31(24)32-26(34)19-11-7-8-12-20(19)27(32)35/h4-14H,15-16H2,1-3H3
AuxInfo	1/0/N:24,25,26,1,4,5,2,3,8,9,6,7,10,11,27,28,15,14,12,13,23,16,17,19,18,21,22,20,29,30,31,32,35,33,34,36,37,38,39/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(22,23)(26,27)(34,35)(36,37)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d7s12;d8s9;d10s11;s10;d11;d16s17;;;s12;s13;s14;;;;s15s19;s23;d19;d20s29;s19s20;s21s22s31;d21;d22;d23;s16s24;s17s25;s18s26;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:4.9641,5.6053,0;;0,-1.0058,0;4.2941,4.8628,0;5.9432,5.4019,0;.868,.5079,0;.868,-1.5037,0;4.6064,3.9074,0;6.2556,4.4465,0;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;4.8756,-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;4.8087,6.0805,0;-.4337,.2487,0;-.4327,-1.2564,0;3.805,4.9666,0;6.2766,5.7746,0;.868,1.0079,0;.8677,-2.0037,0;4.2714,3.5362,0;6.7451,4.3448,0;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	CHEMBL5186366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186366.sdf