CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193928 (2536486)

Formula C₂₄H₁₇N₅O₃S

MW 455.49

InChIKey HFVLOJKELWOATI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.6207

PSA 123.35

MR 125.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.74918

PM7_Total_Energy_ev -5167.16816

PM7_Electronic_Energy_ev -43626.60123

PM7_Dipole_Debye 3.28729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 436.35

PM7_COSMO_Volue_cubic_ang 511.89

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 3.6595954153332406

OPENEYE_Name 2-[3-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-5-(2-pyridyl)-1,2,4-triazol-4-yl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)C)c5ccccn5

Canonical_SMILES Cc1ccc(cc1)C(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1ccccn1

InChI 1/C24H17N5O3S/c1-15-9-11-16(12-10-15)20(30)14-33-24-27-26-21(19-8-4-5-13-25-19)28(24)29-22(31)17-6-2-3-7-18(17)23(29)32/h2-13H,14H2,1H3

InChI_3D 1S/C24H17N5O3S/c1-15-9-11-16(12-10-15)20(30)14-33-24-27-26-21(19-8-4-5-13-25-19)28(24)29-22(31)17-6-2-3-7-18(17)23(29)32/h2-13H,14H2,1H3

AuxInfo 1/0/N:23,1,2,3,4,5,6,11,9,10,7,8,12,24,16,15,13,14,17,22,18,20,21,19,25,26,27,28,29,32,30,31,33/E:(2,3)(6,7)(9,10)(11,12)(17,18)(22,23)(31,32)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;d7;s8;s3;s4;d5;d6s13;s7d8;s9d10;d11;s17;;s13;s14;s15;s16;s22;d12s17;d18;d19s26;s18s19;s20s21s28;d20;d21;d22;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;/rC:;0,-1.0058,0;4.7012,-4.6735,0;3.7243,-4.8873,0;.868,.5079,0;.868,-1.5037,0;7.5436,3.284,0;7.1859,1.5863,0;8.5272,3.0767,0;8.1695,1.379,0;5.01,-3.7223,0;3.0493,-4.1424,0;1.736,0,0;1.736,-1.0071,0;6.878,2.5377,0;8.8452,2.1232,0;4.3351,-2.9774,0;4.8756,-1.313,0;4.8746,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;5.8995,2.7439,0;9.8237,1.917,0;5.2317,1.9995,0;3.3513,-3.1836,0;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;5.5887,3.6944,0;4.5638,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0369,-5.044,0;3.5719,-5.3635,0;.868,1.0079,0;.8677,-2.0037,0;7.3876,3.759,0;6.8515,1.2146,0;8.86,3.4499,0;8.3235,.9033,0;5.4989,-3.6175,0;2.5609,-4.2493,0;9.9268,2.4063,0;9.7206,1.4278,0;10.313,1.814,0;4.8595,2.3334,0;5.6038,1.6656,0;

Duplicates CHEMBL5193928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193928.sdf

Formula	C₂₄H₁₇N₅O₃S
MW	455.49
InChIKey	HFVLOJKELWOATI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.6207
PSA	123.35
MR	125.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.74918
PM7_Total_Energy_ev	-5167.16816
PM7_Electronic_Energy_ev	-43626.60123
PM7_Dipole_Debye	3.28729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	436.35
PM7_COSMO_Volue_cubic_ang	511.89
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	3.6595954153332406
OPENEYE_Name	2-[3-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-5-(2-pyridyl)-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)C)c5ccccn5
Canonical_SMILES	Cc1ccc(cc1)C(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1ccccn1
InChI	1/C24H17N5O3S/c1-15-9-11-16(12-10-15)20(30)14-33-24-27-26-21(19-8-4-5-13-25-19)28(24)29-22(31)17-6-2-3-7-18(17)23(29)32/h2-13H,14H2,1H3
InChI_3D	1S/C24H17N5O3S/c1-15-9-11-16(12-10-15)20(30)14-33-24-27-26-21(19-8-4-5-13-25-19)28(24)29-22(31)17-6-2-3-7-18(17)23(29)32/h2-13H,14H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,5,6,11,9,10,7,8,12,24,16,15,13,14,17,22,18,20,21,19,25,26,27,28,29,32,30,31,33/E:(2,3)(6,7)(9,10)(11,12)(17,18)(22,23)(31,32)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;d7;s8;s3;s4;d5;d6s13;s7d8;s9d10;d11;s17;;s13;s14;s15;s16;s22;d12s17;d18;d19s26;s18s19;s20s21s28;d20;d21;d22;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;/rC:;0,-1.0058,0;4.7012,-4.6735,0;3.7243,-4.8873,0;.868,.5079,0;.868,-1.5037,0;7.5436,3.284,0;7.1859,1.5863,0;8.5272,3.0767,0;8.1695,1.379,0;5.01,-3.7223,0;3.0493,-4.1424,0;1.736,0,0;1.736,-1.0071,0;6.878,2.5377,0;8.8452,2.1232,0;4.3351,-2.9774,0;4.8756,-1.313,0;4.8746,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;5.8995,2.7439,0;9.8237,1.917,0;5.2317,1.9995,0;3.3513,-3.1836,0;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;5.5887,3.6944,0;4.5638,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0369,-5.044,0;3.5719,-5.3635,0;.868,1.0079,0;.8677,-2.0037,0;7.3876,3.759,0;6.8515,1.2146,0;8.86,3.4499,0;8.3235,.9033,0;5.4989,-3.6175,0;2.5609,-4.2493,0;9.9268,2.4063,0;9.7206,1.4278,0;10.313,1.814,0;4.8595,2.3334,0;5.6038,1.6656,0;
Duplicates	CHEMBL5193928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193928.sdf