CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190031 (2532198)

Formula C₁₅H₁₈N₆OS

MW 330.41

InChIKey APFUTAKPZYOMDM-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.0868

PSA 112.45

MR 92.6074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.9679

PM7_Total_Energy_ev -3673.31489

PM7_Electronic_Energy_ev -26014.00089

PM7_Dipole_Debye 6.49477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 359.6

PM7_COSMO_Volue_cubic_ang 378.08

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 3.786544386061947

OPENEYE_Name 7-ethyl-2-[2-[(5-methyl-2-pyridyl)amino]ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

SMILES c1cc(ncc1C)NCCNc2nn3c(=O)cc(nc3s2)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCCNc1ccc(cn1)C

InChI 1/C15H18N6OS/c1-3-11-8-13(22)21-15(19-11)23-14(20-21)17-7-6-16-12-5-4-10(2)9-18-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H,17,20)/f/h16-17H

InChI_3D 1S/C15H18N6OS/c1-3-11-8-13(22)21-15(19-11)23-14(20-21)17-7-6-16-12-5-4-10(2)9-18-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H,17,20)

AuxInfo 1/1/N:12,11,13,1,2,14,15,6,3,4,7,5,8,10,9,20,21,16,17,18,19,22,23/F:m/rA:41nCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;;;s4;;s7s12;;s14;s3d5;s7d9;d10;s8s9s18;s5s14;s10s15;d8;s9s10;s1;s2;s3;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;/rC:8.2857,3.9727,0;7.2856,3.9726,0;8.2908,2.2376,0;8.7908,3.1096,0;6.7856,3.1006,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;9.7908,3.1141,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;7.2857,2.2286,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;8.5344,4.4065,0;7.035,4.4052,0;8.5434,1.8061,0;-.4327,-.2506,0;9.793,2.6141,0;9.7885,3.6141,0;10.2908,3.1163,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,3.5335,0;4.5358,.0694,0;

Duplicates CHEMBL5190031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190031.sdf

Formula	C₁₅H₁₈N₆OS
MW	330.41
InChIKey	APFUTAKPZYOMDM-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.0868
PSA	112.45
MR	92.6074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.9679
PM7_Total_Energy_ev	-3673.31489
PM7_Electronic_Energy_ev	-26014.00089
PM7_Dipole_Debye	6.49477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	359.6
PM7_COSMO_Volue_cubic_ang	378.08
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	3.786544386061947
OPENEYE_Name	7-ethyl-2-[2-[(5-methyl-2-pyridyl)amino]ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1cc(ncc1C)NCCNc2nn3c(=O)cc(nc3s2)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCCNc1ccc(cn1)C
InChI	1/C15H18N6OS/c1-3-11-8-13(22)21-15(19-11)23-14(20-21)17-7-6-16-12-5-4-10(2)9-18-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H,17,20)/f/h16-17H
InChI_3D	1S/C15H18N6OS/c1-3-11-8-13(22)21-15(19-11)23-14(20-21)17-7-6-16-12-5-4-10(2)9-18-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H,17,20)
AuxInfo	1/1/N:12,11,13,1,2,14,15,6,3,4,7,5,8,10,9,20,21,16,17,18,19,22,23/F:m/rA:41nCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;;;s4;;s7s12;;s14;s3d5;s7d9;d10;s8s9s18;s5s14;s10s15;d8;s9s10;s1;s2;s3;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;/rC:8.2857,3.9727,0;7.2856,3.9726,0;8.2908,2.2376,0;8.7908,3.1096,0;6.7856,3.1006,0;;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;9.7908,3.1141,0;-1.735,2.0007,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;7.2857,2.2286,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;8.5344,4.4065,0;7.035,4.4052,0;8.5434,1.8061,0;-.4327,-.2506,0;9.793,2.6141,0;9.7885,3.6141,0;10.2908,3.1163,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,3.5335,0;4.5358,.0694,0;
Duplicates	CHEMBL5190031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190031.sdf