CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195379_p0 (2538086)

Formula C₂₂H₂₄N₆OS

MW 420.53

InChIKey JWFYJVLMRZSZOY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.0636

PSA 104.3

MR 120.602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.27837

PM7_Total_Energy_ev -4610.77226

PM7_Electronic_Energy_ev -37483.35086

PM7_Dipole_Debye 4.96471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 449.35

PM7_COSMO_Volue_cubic_ang 501.06

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.906073155869147

OPENEYE_Name 3-[5-[(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)oxy]-2-pyridyl]-~{N}-(3-methyl-2-pyridyl)-1,2,4-thiadiazol-5-amine

SMILES c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC4CC5(C4)CN(C5)C6CC6)C

Canonical_SMILES Cc1cccnc1Nc1snc(n1)c1ccc(cn1)O[C@@H]1C[C@]2(C1)CN(C2)C1CC1

InChI 1/C22H24N6OS/c1-14-3-2-8-23-19(14)25-21-26-20(27-30-21)18-7-6-16(11-24-18)29-17-9-22(10-17)12-28(13-22)15-4-5-15/h2-3,6-8,11,15,17H,4-5,9-10,12-13H2,1H3,(H,23,25,26,27)/f/h25H

InChI_3D 1S/C22H24N6OS/c1-14-3-2-8-23-19(14)25-21-26-20(27-30-21)18-7-6-16(11-24-18)29-17-9-22(10-17)12-28(13-22)15-4-5-15/h2-3,6-8,11,15,17H,4-5,9-10,12-13H2,1H3,(H,23,25,26,27)

AuxInfo 1/1/N:22,1,2,13,14,3,4,5,15,16,6,17,18,7,19,8,20,9,10,11,12,21,24,23,28,25,26,27,29,30/E:(4,5)(9,10)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;s13;;;;;s13s14;s15s16;s15s16s17s18;s7;s6d9;d5s10;s11d12;d11;s17s18s19;s10s12;s8s20;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s28;/rC:7.5955,3.0733,0;8.3705,2.4413,0;2.3853,1.1458,0;3.3515,.8877,0;6.6569,2.7136,0;1.9327,-.5293,0;8.2164,1.4532,0;1.6746,.4423,0;3.6096,-.0838,0;7.2778,1.0935,0;4.5757,-.3419,0;6.191,-.2552,0;-3.9995,1.001,0;-4.7681,.3612,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-3.8284,.0138,0;;-1.4142,.0051,0;8.9941,.8246,0;2.9015,-.7972,0;6.4932,1.7219,0;5.3527,.29,0;4.9342,-1.2771,0;-2.8284,.0102,0;7.1237,.1054,0;.7097,.7046,0;5.9374,-1.2229,0;7.6747,3.567,0;8.8374,2.6203,0;2.257,1.629,0;3.7053,1.241,0;6.2694,3.0296,0;1.5774,-.881,0;-4.248,1.4349,0;-3.5291,1.1705,0;-5.0201,-.0706,0;-5.1497,.6843,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;-3.9173,-.4782,0;.3523,-.3548,0;8.6798,.4358,0;9.3084,1.2135,0;9.383,.5103,0;7.5131,-.2083,0;

Duplicates CHEMBL5195379_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p0.sdf

Formula	C₂₂H₂₄N₆OS
MW	420.53
InChIKey	JWFYJVLMRZSZOY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.0636
PSA	104.3
MR	120.602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.27837
PM7_Total_Energy_ev	-4610.77226
PM7_Electronic_Energy_ev	-37483.35086
PM7_Dipole_Debye	4.96471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	449.35
PM7_COSMO_Volue_cubic_ang	501.06
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.906073155869147
OPENEYE_Name	3-[5-[(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)oxy]-2-pyridyl]-~{N}-(3-methyl-2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC4CC5(C4)CN(C5)C6CC6)C
Canonical_SMILES	Cc1cccnc1Nc1snc(n1)c1ccc(cn1)O[C@@H]1C[C@]2(C1)CN(C2)C1CC1
InChI	1/C22H24N6OS/c1-14-3-2-8-23-19(14)25-21-26-20(27-30-21)18-7-6-16(11-24-18)29-17-9-22(10-17)12-28(13-22)15-4-5-15/h2-3,6-8,11,15,17H,4-5,9-10,12-13H2,1H3,(H,23,25,26,27)/f/h25H
InChI_3D	1S/C22H24N6OS/c1-14-3-2-8-23-19(14)25-21-26-20(27-30-21)18-7-6-16(11-24-18)29-17-9-22(10-17)12-28(13-22)15-4-5-15/h2-3,6-8,11,15,17H,4-5,9-10,12-13H2,1H3,(H,23,25,26,27)
AuxInfo	1/1/N:22,1,2,13,14,3,4,5,15,16,6,17,18,7,19,8,20,9,10,11,12,21,24,23,28,25,26,27,29,30/E:(4,5)(9,10)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;s13;;;;;s13s14;s15s16;s15s16s17s18;s7;s6d9;d5s10;s11d12;d11;s17s18s19;s10s12;s8s20;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s28;/rC:7.5955,3.0733,0;8.3705,2.4413,0;2.3853,1.1458,0;3.3515,.8877,0;6.6569,2.7136,0;1.9327,-.5293,0;8.2164,1.4532,0;1.6746,.4423,0;3.6096,-.0838,0;7.2778,1.0935,0;4.5757,-.3419,0;6.191,-.2552,0;-3.9995,1.001,0;-4.7681,.3612,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-3.8284,.0138,0;;-1.4142,.0051,0;8.9941,.8246,0;2.9015,-.7972,0;6.4932,1.7219,0;5.3527,.29,0;4.9342,-1.2771,0;-2.8284,.0102,0;7.1237,.1054,0;.7097,.7046,0;5.9374,-1.2229,0;7.6747,3.567,0;8.8374,2.6203,0;2.257,1.629,0;3.7053,1.241,0;6.2694,3.0296,0;1.5774,-.881,0;-4.248,1.4349,0;-3.5291,1.1705,0;-5.0201,-.0706,0;-5.1497,.6843,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;-3.9173,-.4782,0;.3523,-.3548,0;8.6798,.4358,0;9.3084,1.2135,0;9.383,.5103,0;7.5131,-.2083,0;
Duplicates	CHEMBL5195379_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p0.sdf