CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193985 (2536545)

Formula C₂₃H₁₅N₅O₃S

MW 441.46

InChIKey DMSWMSIKVIYCJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 51

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 3.93

logP 3.3123

PSA 123.35

MR 120.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.87503

PM7_Total_Energy_ev -5016.99381

PM7_Electronic_Energy_ev -41638.41331

PM7_Dipole_Debye 4.06806

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 417.77

PM7_COSMO_Volue_cubic_ang 493.52

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 3.686949319633435

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

SMILES c1ccc(cc1)C(=O)CSc2nnc(n2N3C(=O)c4ccccc4C3=O)c5ccccn5

Canonical_SMILES O=C(c1ccccc1)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1ccccn1

InChI 1/C23H15N5O3S/c29-19(15-8-2-1-3-9-15)14-32-23-26-25-20(18-12-6-7-13-24-18)27(23)28-21(30)16-10-4-5-11-17(16)22(28)31/h1-13H,14H2

InChI_3D 1S/C23H15N5O3S/c29-19(15-8-2-1-3-9-15)14-32-23-26-25-20(18-12-6-7-13-24-18)27(23)28-21(30)16-10-4-5-11-17(16)22(28)31/h1-13H,14H2

AuxInfo 1/0/N:1,4,5,2,3,6,7,10,11,8,9,12,13,23,16,14,15,17,22,18,20,21,19,24,25,26,27,28,31,29,30,32/E:(2,3)(4,5)(8,9)(10,11)(16,17)(21,22)(30,31)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;s7;d8;d9s14;d10s11;d12;s17;;s14;s15;s16;s22;d13s17;d18;d19s25;s18s19;s20s21s27;d20;d21;d22;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;/rC:5.7141,5.6053,0;;0,-1.0058,0;5.0441,4.8629,0;6.6932,5.402,0;5.6828,-3.9601,0;4.7059,-4.1739,0;.868,.5079,0;.868,-1.5037,0;5.3564,3.9074,0;7.0056,4.4465,0;5.9916,-3.0089,0;4.031,-3.429,0;1.736,0,0;1.736,-1.0071,0;6.3387,3.6944,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;5.9817,1.9996,0;4.333,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.628,2.5377,0;5.3138,1.2552,0;5.5587,6.0806,0;-.4337,.2487,0;-.4327,-1.2564,0;4.555,4.9667,0;7.0266,5.7746,0;6.0185,-4.3306,0;4.5536,-4.6501,0;.868,1.0079,0;.8677,-2.0037,0;5.0214,3.5363,0;7.4951,4.3449,0;6.4805,-2.9042,0;3.5425,-3.5359,0;5.6095,2.3335,0;6.3538,1.6657,0;

Duplicates CHEMBL5193985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193985.sdf

Formula	C₂₃H₁₅N₅O₃S
MW	441.46
InChIKey	DMSWMSIKVIYCJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	51
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	3.93
logP	3.3123
PSA	123.35
MR	120.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.87503
PM7_Total_Energy_ev	-5016.99381
PM7_Electronic_Energy_ev	-41638.41331
PM7_Dipole_Debye	4.06806
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	417.77
PM7_COSMO_Volue_cubic_ang	493.52
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	3.686949319633435
OPENEYE_Name	2-[3-phenacylsulfanyl-5-(2-pyridyl)-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc(cc1)C(=O)CSc2nnc(n2N3C(=O)c4ccccc4C3=O)c5ccccn5
Canonical_SMILES	O=C(c1ccccc1)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1ccccn1
InChI	1/C23H15N5O3S/c29-19(15-8-2-1-3-9-15)14-32-23-26-25-20(18-12-6-7-13-24-18)27(23)28-21(30)16-10-4-5-11-17(16)22(28)31/h1-13H,14H2
InChI_3D	1S/C23H15N5O3S/c29-19(15-8-2-1-3-9-15)14-32-23-26-25-20(18-12-6-7-13-24-18)27(23)28-21(30)16-10-4-5-11-17(16)22(28)31/h1-13H,14H2
AuxInfo	1/0/N:1,4,5,2,3,6,7,10,11,8,9,12,13,23,16,14,15,17,22,18,20,21,19,24,25,26,27,28,31,29,30,32/E:(2,3)(4,5)(8,9)(10,11)(16,17)(21,22)(30,31)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;s7;d8;d9s14;d10s11;d12;s17;;s14;s15;s16;s22;d13s17;d18;d19s25;s18s19;s20s21s27;d20;d21;d22;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;/rC:5.7141,5.6053,0;;0,-1.0058,0;5.0441,4.8629,0;6.6932,5.402,0;5.6828,-3.9601,0;4.7059,-4.1739,0;.868,.5079,0;.868,-1.5037,0;5.3564,3.9074,0;7.0056,4.4465,0;5.9916,-3.0089,0;4.031,-3.429,0;1.736,0,0;1.736,-1.0071,0;6.3387,3.6944,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;5.9817,1.9996,0;4.333,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.628,2.5377,0;5.3138,1.2552,0;5.5587,6.0806,0;-.4337,.2487,0;-.4327,-1.2564,0;4.555,4.9667,0;7.0266,5.7746,0;6.0185,-4.3306,0;4.5536,-4.6501,0;.868,1.0079,0;.8677,-2.0037,0;5.0214,3.5363,0;7.4951,4.3449,0;6.4805,-2.9042,0;3.5425,-3.5359,0;5.6095,2.3335,0;6.3538,1.6657,0;
Duplicates	CHEMBL5193985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193985.sdf