CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189529 (2531618)

Formula C₂₇H₂₁F₃N₄O₅S₂

MW 602.61

InChIKey MAORJRSXHFCAQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.74

logP 6.8164

PSA 156.15

MR 147.792

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.11902

PM7_Total_Energy_ev -7570.0911

PM7_Electronic_Energy_ev -73855.31466

PM7_Dipole_Debye 5.53836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 447.46

PM7_COSMO_Volue_cubic_ang 658.81

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.6433786456252495

OPENEYE_Name ~{N}-[4-[5-[4-(1,3-dioxoisoindolin-2-yl)butylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)CCCCSc3nnc(o3)c4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C1N(CCCCSc2nnc(o2)c2ccc(cc2)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C(=O)c2c1cccc2

InChI 1/C27H21F3N4O5S2/c28-27(29,30)18-9-13-20(14-10-18)41(37,38)33-19-11-7-17(8-12-19)23-31-32-26(39-23)40-16-4-3-15-34-24(35)21-5-1-2-6-22(21)25(34)36/h1-2,5-14,33H,3-4,15-16H2

InChI_3D 1S/C27H21F3N4O5S2/c28-27(29,30)18-9-13-20(14-10-18)41(37,38)33-19-11-7-17(8-12-19)23-31-32-26(39-23)40-16-4-3-15-34-24(35)21-5-1-2-6-22(21)25(34)36/h1-2,5-14,33H,3-4,15-16H2

AuxInfo 1/0/N:1,2,23,24,5,6,3,4,7,8,9,10,11,12,25,26,13,16,17,18,14,15,19,21,22,20,27,37,38,39,28,29,31,30,32,33,34,35,36,40,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)(24,25)(28,29,30)(35,36)(37,38)/CRV:41.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;d3;s4;d7;s8;s3d4;d5;d6s14;s7d8;s9d10;s11d12;s13;;s14;s15;;s23;s23;s24;s16;d19;d20s28;s21s22s25;s17;d21;d22;;;s19s20;s27;s27;s27;s20s26;s18s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:;0,-1.0058,0;11.7104,-2.2732,0;11.0019,-3.857,0;.868,.5079,0;.868,-1.5037,0;17.6889,-3.0403,0;16.6716,-1.6349,0;12.628,-2.6837,0;11.9195,-4.2674,0;16.8747,-3.6297,0;15.8573,-2.2243,0;10.902,-2.8619,0;1.736,0,0;1.736,-1.0071,0;17.5833,-2.0459,0;12.7372,-3.6829,0;15.9547,-3.2247,0;9.9892,-2.4536,0;8.7859,-1.3693,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;7.2858,-.5034,0;18.3933,-1.4595,0;9.1204,-2.952,0;8.3764,-2.2816,0;3.2858,-.5036,0;14.3347,-4.3974,0;3.0029,1.262,0;3.0028,-2.2695,0;15.7311,-4.6211,0;14.5583,-3.001,0;9.7811,-1.4708,0;17.8069,-.6495,0;18.9797,-2.2696,0;19.2034,-.8732,0;8.2858,-.5033,0;15.1447,-3.8111,0;-.4337,.2487,0;-.4327,-1.2564,0;11.6583,-1.7759,0;10.5965,-4.1495,0;.868,1.0079,0;.8677,-2.0037,0;18.1456,-3.2438,0;16.6209,-1.1375,0;13.0321,-2.3893,0;11.9694,-4.7649,0;16.9275,-4.1269,0;15.4015,-2.0188,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;14.386,-4.8948,0;

Duplicates CHEMBL5189529

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189529.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189529.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189529.sdf

Formula	C₂₇H₂₁F₃N₄O₅S₂
MW	602.61
InChIKey	MAORJRSXHFCAQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.74
logP	6.8164
PSA	156.15
MR	147.792
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.11902
PM7_Total_Energy_ev	-7570.0911
PM7_Electronic_Energy_ev	-73855.31466
PM7_Dipole_Debye	5.53836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	447.46
PM7_COSMO_Volue_cubic_ang	658.81
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.6433786456252495
OPENEYE_Name	~{N}-[4-[5-[4-(1,3-dioxoisoindolin-2-yl)butylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CCCCSc3nnc(o3)c4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C1N(CCCCSc2nnc(o2)c2ccc(cc2)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C(=O)c2c1cccc2
InChI	1/C27H21F3N4O5S2/c28-27(29,30)18-9-13-20(14-10-18)41(37,38)33-19-11-7-17(8-12-19)23-31-32-26(39-23)40-16-4-3-15-34-24(35)21-5-1-2-6-22(21)25(34)36/h1-2,5-14,33H,3-4,15-16H2
InChI_3D	1S/C27H21F3N4O5S2/c28-27(29,30)18-9-13-20(14-10-18)41(37,38)33-19-11-7-17(8-12-19)23-31-32-26(39-23)40-16-4-3-15-34-24(35)21-5-1-2-6-22(21)25(34)36/h1-2,5-14,33H,3-4,15-16H2
AuxInfo	1/0/N:1,2,23,24,5,6,3,4,7,8,9,10,11,12,25,26,13,16,17,18,14,15,19,21,22,20,27,37,38,39,28,29,31,30,32,33,34,35,36,40,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)(24,25)(28,29,30)(35,36)(37,38)/CRV:41.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;d3;s4;d7;s8;s3d4;d5;d6s14;s7d8;s9d10;s11d12;s13;;s14;s15;;s23;s23;s24;s16;d19;d20s28;s21s22s25;s17;d21;d22;;;s19s20;s27;s27;s27;s20s26;s18s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:;0,-1.0058,0;11.7104,-2.2732,0;11.0019,-3.857,0;.868,.5079,0;.868,-1.5037,0;17.6889,-3.0403,0;16.6716,-1.6349,0;12.628,-2.6837,0;11.9195,-4.2674,0;16.8747,-3.6297,0;15.8573,-2.2243,0;10.902,-2.8619,0;1.736,0,0;1.736,-1.0071,0;17.5833,-2.0459,0;12.7372,-3.6829,0;15.9547,-3.2247,0;9.9892,-2.4536,0;8.7859,-1.3693,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;7.2858,-.5034,0;18.3933,-1.4595,0;9.1204,-2.952,0;8.3764,-2.2816,0;3.2858,-.5036,0;14.3347,-4.3974,0;3.0029,1.262,0;3.0028,-2.2695,0;15.7311,-4.6211,0;14.5583,-3.001,0;9.7811,-1.4708,0;17.8069,-.6495,0;18.9797,-2.2696,0;19.2034,-.8732,0;8.2858,-.5033,0;15.1447,-3.8111,0;-.4337,.2487,0;-.4327,-1.2564,0;11.6583,-1.7759,0;10.5965,-4.1495,0;.868,1.0079,0;.8677,-2.0037,0;18.1456,-3.2438,0;16.6209,-1.1375,0;13.0321,-2.3893,0;11.9694,-4.7649,0;16.9275,-4.1269,0;15.4015,-2.0188,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;14.386,-4.8948,0;
Duplicates	CHEMBL5189529
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189529.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189529.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189529.sdf