CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185384 (2527168)

Formula C₂₀H₂₂N₆O₂S

MW 410.49

InChIKey QKKSMFFBSLZSJQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.9717

PSA 121.37

MR 113.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.0447

PM7_Total_Energy_ev -4635.27252

PM7_Electronic_Energy_ev -37808.36433

PM7_Dipole_Debye 8.01404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 422.55

PM7_COSMO_Volue_cubic_ang 478.7

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 2.6592303587796255

OPENEYE_Name ~{N}-[2-[[3-(5-isopropoxy-2-pyridyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]-~{N}-methyl-cyclopropanecarboxamide

SMILES c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC(C)C)N(C(=O)C4CC4)C

Canonical_SMILES CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncccc1N(C(=O)C1CC1)C)C

InChI 1/C20H22N6O2S/c1-12(2)28-14-8-9-15(22-11-14)17-23-20(29-25-17)24-18-16(5-4-10-21-18)26(3)19(27)13-6-7-13/h4-5,8-13H,6-7H2,1-3H3,(H,21,23,24,25)/f/h24H

InChI_3D 1S/C20H22N6O2S/c1-12(2)28-14-8-9-15(22-11-14)17-23-20(29-25-17)24-18-16(5-4-10-21-18)26(3)19(27)13-6-7-13/h4-5,8-13H,6-7H2,1-3H3,(H,21,23,24,25)

AuxInfo 1/1/N:17,18,19,1,2,14,15,3,4,5,6,20,16,8,9,7,11,10,13,12,22,21,23,25,24,26,27,28,29/E:(1,2)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;;s14;s13s14s15;;;;s17s18;s6d9;d5s10;s11d12;d11;s10s12;s7s13s19;d13;s8s20;s12s24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;/rC:-.8675,.4975,0;;4.426,6.0366,0;3.8345,5.2303,0;-.8675,1.5027,0;3.0299,7.067,0;.8675,.4975,0;4.0288,6.9544,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;2.3803,-1.3797,0;2.9023,-2.8222,0;3.8874,-2.6503,0;3.2456,-1.881,0;5.1425,9.0738,0;3.3081,8.2767,0;3.2485,.119,0;4.2253,8.6752,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;2.3818,-.3797,0;1.5136,-1.8784,0;4.6238,7.7581,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;4.9229,5.9806,0;4.0351,4.7723,0;-1.3012,1.7514,0;2.8314,7.5258,0;2.9015,-3.3222,0;2.41,-2.7348,0;4.321,-2.4014,0;4.0574,-3.1205,0;3.5678,-1.4986,0;4.9432,9.5323,0;5.601,9.273,0;5.3417,8.6152,0;3.5074,7.8181,0;3.1089,8.7353,0;2.8496,8.0775,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;4.026,9.1338,0;2.1673,1.7489,0;

Duplicates CHEMBL5185384

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185384.sdf

Formula	C₂₀H₂₂N₆O₂S
MW	410.49
InChIKey	QKKSMFFBSLZSJQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.9717
PSA	121.37
MR	113.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.0447
PM7_Total_Energy_ev	-4635.27252
PM7_Electronic_Energy_ev	-37808.36433
PM7_Dipole_Debye	8.01404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	422.55
PM7_COSMO_Volue_cubic_ang	478.7
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	2.6592303587796255
OPENEYE_Name	~{N}-[2-[[3-(5-isopropoxy-2-pyridyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]-~{N}-methyl-cyclopropanecarboxamide
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC(C)C)N(C(=O)C4CC4)C
Canonical_SMILES	CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncccc1N(C(=O)C1CC1)C)C
InChI	1/C20H22N6O2S/c1-12(2)28-14-8-9-15(22-11-14)17-23-20(29-25-17)24-18-16(5-4-10-21-18)26(3)19(27)13-6-7-13/h4-5,8-13H,6-7H2,1-3H3,(H,21,23,24,25)/f/h24H
InChI_3D	1S/C20H22N6O2S/c1-12(2)28-14-8-9-15(22-11-14)17-23-20(29-25-17)24-18-16(5-4-10-21-18)26(3)19(27)13-6-7-13/h4-5,8-13H,6-7H2,1-3H3,(H,21,23,24,25)
AuxInfo	1/1/N:17,18,19,1,2,14,15,3,4,5,6,20,16,8,9,7,11,10,13,12,22,21,23,25,24,26,27,28,29/E:(1,2)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;;s14;s13s14s15;;;;s17s18;s6d9;d5s10;s11d12;d11;s10s12;s7s13s19;d13;s8s20;s12s24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;/rC:-.8675,.4975,0;;4.426,6.0366,0;3.8345,5.2303,0;-.8675,1.5027,0;3.0299,7.067,0;.8675,.4975,0;4.0288,6.9544,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;2.3803,-1.3797,0;2.9023,-2.8222,0;3.8874,-2.6503,0;3.2456,-1.881,0;5.1425,9.0738,0;3.3081,8.2767,0;3.2485,.119,0;4.2253,8.6752,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;2.3818,-.3797,0;1.5136,-1.8784,0;4.6238,7.7581,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;4.9229,5.9806,0;4.0351,4.7723,0;-1.3012,1.7514,0;2.8314,7.5258,0;2.9015,-3.3222,0;2.41,-2.7348,0;4.321,-2.4014,0;4.0574,-3.1205,0;3.5678,-1.4986,0;4.9432,9.5323,0;5.601,9.273,0;5.3417,8.6152,0;3.5074,7.8181,0;3.1089,8.7353,0;2.8496,8.0775,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;4.026,9.1338,0;2.1673,1.7489,0;
Duplicates	CHEMBL5185384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185384.sdf