CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195056 (2537722)

Formula C₂₃H₁₆N₆O₃S

MW 456.48

InChIKey ZKIVFWXEALCPLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.0157

PSA 136.24

MR 123.706

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.53681

PM7_Total_Energy_ev -5216.6868

PM7_Electronic_Energy_ev -43693.40074

PM7_Dipole_Debye 4.18063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 433.15

PM7_COSMO_Volue_cubic_ang 506.45

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.8132894809880655

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

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)C)c5cnccn5

Canonical_SMILES Cc1ccc(cc1)C(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1

InChI 1/C23H16N6O3S/c1-14-6-8-15(9-7-14)19(30)13-33-23-27-26-20(18-12-24-10-11-25-18)28(23)29-21(31)16-4-2-3-5-17(16)22(29)32/h2-12H,13H2,1H3

InChI_3D 1S/C23H16N6O3S/c1-14-6-8-15(9-7-14)19(30)13-33-23-27-26-20(18-12-24-10-11-25-18)28(23)29-21(31)16-4-2-3-5-17(16)22(29)32/h2-12H,13H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,7,8,5,6,9,10,11,23,15,14,12,13,16,21,17,19,20,18,24,25,26,27,28,29,32,30,31,33/E:(2,3)(4,5)(6,7)(8,9)(16,17)(21,22)(31,32)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3;d4s12;s5d6;s7d8;s11;s16;;s12;s13;s14;s15;s21;s9d11;s10d16;d17;d18s26;s17s18;s19s20s28;d19;d20;d21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;/rC:;0,-1.0058,0;.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;3.7242,-4.887,0;3.0494,-4.1421,0;5.0099,-3.7223,0;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;4.7011,-4.6734,0;3.3515,-3.1837,0;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;.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;3.5718,-5.3632,0;2.561,-4.249,0;5.4988,-3.6175,0;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 CHEMBL5195056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195056.sdf

Formula	C₂₃H₁₆N₆O₃S
MW	456.48
InChIKey	ZKIVFWXEALCPLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.0157
PSA	136.24
MR	123.706
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.53681
PM7_Total_Energy_ev	-5216.6868
PM7_Electronic_Energy_ev	-43693.40074
PM7_Dipole_Debye	4.18063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	433.15
PM7_COSMO_Volue_cubic_ang	506.45
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.8132894809880655
OPENEYE_Name	2-[3-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)C)c5cnccn5
Canonical_SMILES	Cc1ccc(cc1)C(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1
InChI	1/C23H16N6O3S/c1-14-6-8-15(9-7-14)19(30)13-33-23-27-26-20(18-12-24-10-11-25-18)28(23)29-21(31)16-4-2-3-5-17(16)22(29)32/h2-12H,13H2,1H3
InChI_3D	1S/C23H16N6O3S/c1-14-6-8-15(9-7-14)19(30)13-33-23-27-26-20(18-12-24-10-11-25-18)28(23)29-21(31)16-4-2-3-5-17(16)22(29)32/h2-12H,13H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,7,8,5,6,9,10,11,23,15,14,12,13,16,21,17,19,20,18,24,25,26,27,28,29,32,30,31,33/E:(2,3)(4,5)(6,7)(8,9)(16,17)(21,22)(31,32)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3;d4s12;s5d6;s7d8;s11;s16;;s12;s13;s14;s15;s21;s9d11;s10d16;d17;d18s26;s17s18;s19s20s28;d19;d20;d21;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;/rC:;0,-1.0058,0;.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;3.7242,-4.887,0;3.0494,-4.1421,0;5.0099,-3.7223,0;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;4.7011,-4.6734,0;3.3515,-3.1837,0;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;.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;3.5718,-5.3632,0;2.561,-4.249,0;5.4988,-3.6175,0;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	CHEMBL5195056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195056.sdf