CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195379_p7 (2538087)

Formula C₂₂H₂₅N₆OS

MW 421.54

InChIKey JWFYJVLMRZSZOY-WOAULXLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.2778

PSA 105.5

MR 121.564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.5074

PM7_Total_Energy_ev -4617.92526

PM7_Electronic_Energy_ev -37966.96828

PM7_Dipole_Debye 29.92849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.102

PM7_LUMO_Energy_ev -3.891

PM7_COSMO_Area_square_ang 450.53

PM7_COSMO_Volue_cubic_ang 506

PM7_Electron_Affinity_ev 3.891

PM7_Ionization_Energy_ev 10.102

PM7_Energy_Gap_ev 6.211

PM7_Global_Hardness_ev 3.1055

PM7_Global_Softness_ev 0.32200933827080985

PM7_Chemical_Potential_ev -6.9965

PM7_Electronigativity_ev 6.9965

PM7_Back_Donation_Energy_ev -0.776375

PM7_Electrophilicity_ev 7.881341531154403

OPENEYE_Name 3-[5-[(2-cyclopropyl-2-azoniaspiro[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)C[NH+](C5)C6CC6)C

Canonical_SMILES Cc1cccnc1Nc1snc(n1)c1ccc(cn1)O[C@@H]1C[C@]2(C1)C[N@H+](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)/p+1/fC22H25N6OS/h25,28H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.8893,-.6457,0;-4.9804,-1.6416,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-4.0703,-1.2228,0;;-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;-5.3718,-.5146,0;-4.6765,-.1933,0;-4.8533,-2.1252,0;-5.4787,-1.683,0;-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;-3.7853,-1.6336,0;.3523,-.3548,0;8.6798,.4358,0;9.3084,1.2135,0;9.383,.5103,0;7.5131,-.2083,0;-3.1807,.365,0;

Duplicates CHEMBL5195379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p7.sdf

Formula	C₂₂H₂₅N₆OS
MW	421.54
InChIKey	JWFYJVLMRZSZOY-WOAULXLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.2778
PSA	105.5
MR	121.564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.5074
PM7_Total_Energy_ev	-4617.92526
PM7_Electronic_Energy_ev	-37966.96828
PM7_Dipole_Debye	29.92849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.102
PM7_LUMO_Energy_ev	-3.891
PM7_COSMO_Area_square_ang	450.53
PM7_COSMO_Volue_cubic_ang	506
PM7_Electron_Affinity_ev	3.891
PM7_Ionization_Energy_ev	10.102
PM7_Energy_Gap_ev	6.211
PM7_Global_Hardness_ev	3.1055
PM7_Global_Softness_ev	0.32200933827080985
PM7_Chemical_Potential_ev	-6.9965
PM7_Electronigativity_ev	6.9965
PM7_Back_Donation_Energy_ev	-0.776375
PM7_Electrophilicity_ev	7.881341531154403
OPENEYE_Name	3-[5-[(2-cyclopropyl-2-azoniaspiro[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)C[NH+](C5)C6CC6)C
Canonical_SMILES	Cc1cccnc1Nc1snc(n1)c1ccc(cn1)O[C@@H]1C[C@]2(C1)C[N@H+](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)/p+1/fC22H25N6OS/h25,28H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.8893,-.6457,0;-4.9804,-1.6416,0;-.7046,.7097,0;-.7096,-.7045,0;-2.1188,.7147,0;-2.1238,-.6995,0;-4.0703,-1.2228,0;;-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;-5.3718,-.5146,0;-4.6765,-.1933,0;-4.8533,-2.1252,0;-5.4787,-1.683,0;-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;-3.7853,-1.6336,0;.3523,-.3548,0;8.6798,.4358,0;9.3084,1.2135,0;9.383,.5103,0;7.5131,-.2083,0;-3.1807,.365,0;
Duplicates	CHEMBL5195379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195379_p7.sdf