CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193244 (2535722)

Formula C₂₉H₂₃F₃N₄O₆S

MW 612.58

InChIKey PHAMXQFDMATJNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 70

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 5.77

logP 4.8857

PSA 138.15

MR 151.644

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.07568

PM7_Total_Energy_ev -7958.91449

PM7_Electronic_Energy_ev -80375.9846

PM7_Dipole_Debye 6.9318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -1.891

PM7_COSMO_Area_square_ang 464.39

PM7_COSMO_Volue_cubic_ang 689.63

PM7_Electron_Affinity_ev 1.891

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 4.171257596005064

OPENEYE_Name 2-[3-[2-oxo-2-[4-(trifluoromethyl)phenyl]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)C(F)(F)F)Cc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C29H23F3N4O6S/c1-40-22-12-16(13-23(41-2)25(22)42-3)14-24-33-34-28(35(24)36-26(38)19-6-4-5-7-20(19)27(36)39)43-15-21(37)17-8-10-18(11-9-17)29(30,31)32/h4-13H,14-15H2,1-3H3

InChI_3D 1S/C29H23F3N4O6S/c1-40-22-12-16(13-23(41-2)25(22)42-3)14-24-33-34-28(35(24)36-26(38)19-6-4-5-7-20(19)27(36)39)43-15-21(37)17-8-10-18(11-9-17)29(30,31)32/h4-13H,14-15H2,1-3H3

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,15,13,14,11,12,23,16,17,19,18,21,22,20,29,40,41,42,30,31,32,33,36,34,35,37,38,39,43/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)(30,31,32)(38,39)(40,41)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;s7d8;d9s10;s9;d10;d16s17;;;s11;s12;s13;;;;s15s19;s23;s14;d19;d20s30;s19s20;s21s22s32;d21;d22;d23;s16s24;s17s25;s18s26;s29;s29;s29;s20s28;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;4.9641,5.6053,0;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;4.6534,6.5558,0;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;5.6039,6.8665,0;3.7029,6.2451,0;4.3427,7.5063,0;4.5638,1.2552,0;-.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 CHEMBL5193244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193244.sdf

Formula	C₂₉H₂₃F₃N₄O₆S
MW	612.58
InChIKey	PHAMXQFDMATJNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	70
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	5.77
logP	4.8857
PSA	138.15
MR	151.644
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.07568
PM7_Total_Energy_ev	-7958.91449
PM7_Electronic_Energy_ev	-80375.9846
PM7_Dipole_Debye	6.9318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-1.891
PM7_COSMO_Area_square_ang	464.39
PM7_COSMO_Volue_cubic_ang	689.63
PM7_Electron_Affinity_ev	1.891
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	4.171257596005064
OPENEYE_Name	2-[3-[2-oxo-2-[4-(trifluoromethyl)phenyl]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)C(F)(F)F)Cc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)Cc1nnc(n1N1C(=O)c2c(C1=O)cccc2)SCC(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C29H23F3N4O6S/c1-40-22-12-16(13-23(41-2)25(22)42-3)14-24-33-34-28(35(24)36-26(38)19-6-4-5-7-20(19)27(36)39)43-15-21(37)17-8-10-18(11-9-17)29(30,31)32/h4-13H,14-15H2,1-3H3
InChI_3D	1S/C29H23F3N4O6S/c1-40-22-12-16(13-23(41-2)25(22)42-3)14-24-33-34-28(35(24)36-26(38)19-6-4-5-7-20(19)27(36)39)43-15-21(37)17-8-10-18(11-9-17)29(30,31)32/h4-13H,14-15H2,1-3H3
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,15,13,14,11,12,23,16,17,19,18,21,22,20,29,40,41,42,30,31,32,33,36,34,35,37,38,39,43/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)(30,31,32)(38,39)(40,41)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;s7d8;d9s10;s9;d10;d16s17;;;s11;s12;s13;;;;s15s19;s23;s14;d19;d20s30;s19s20;s21s22s32;d21;d22;d23;s16s24;s17s25;s18s26;s29;s29;s29;s20s28;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;4.9641,5.6053,0;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;4.6534,6.5558,0;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;5.6039,6.8665,0;3.7029,6.2451,0;4.3427,7.5063,0;4.5638,1.2552,0;-.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	CHEMBL5193244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193244.sdf