CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196777_p7 (2539605)

Formula C₂₁H₂₅N₆OS

MW 409.53

InChIKey XXZUVEGAODGIGG-HRQGKIEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

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 3.44

logP 4.2778

PSA 105.5

MR 119.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.86733

PM7_Total_Energy_ev -4496.83752

PM7_Electronic_Energy_ev -37076.8329

PM7_Dipole_Debye 25.65203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.307

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 435.04

PM7_COSMO_Volue_cubic_ang 490.47

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 10.307

PM7_Energy_Gap_ev 6.547

PM7_Global_Hardness_ev 3.2735

PM7_Global_Softness_ev 0.3054834275240568

PM7_Chemical_Potential_ev -7.0335

PM7_Electronigativity_ev 7.0335

PM7_Back_Donation_Energy_ev -0.818375

PM7_Electrophilicity_ev 7.556151252482053

OPENEYE_Name 3-[5-(1-cyclopropylpiperidin-1-ium-4-yl)oxy-2-pyridyl]-~{N}-(3-methyl-2-pyridyl)-1,2,4-thiadiazol-5-amine

SMILES c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC4CC[NH+](CC4)C5CC5)C

Canonical_SMILES Cc1cccnc1Nc1snc(n1)c1ccc(cn1)O[C@@H]1CC[N@H+](CC1)C1CC1

InChI 1/C21H24N6OS/c1-14-3-2-10-22-19(14)24-21-25-20(26-29-21)18-7-6-17(13-23-18)28-16-8-11-27(12-9-16)15-4-5-15/h2-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1H3,(H,22,24,25,26)/p+1/fC21H25N6OS/h24,27H/q+1

InChI_3D 1S/C21H24N6OS/c1-14-3-2-10-22-19(14)24-21-25-20(26-29-21)18-7-6-17(13-23-18)28-16-8-11-27(12-9-16)15-4-5-15/h2-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1H3,(H,22,24,25,26)/p+1

AuxInfo 1/1/N:21,1,2,13,14,3,4,15,16,5,17,18,6,7,19,20,8,9,10,11,12,23,22,27,24,25,26,28,29/E:(4,5)(8,9)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;s13;;;s15;s16;s13s14;s15s16;s7;s6d9;d5s10;s11d12;d11;s17s18s19;s10s12;s8s20;s12s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s27;s26;/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;4.6274,13.4499,0;3.7315,13.894,0;3.2354,10.086,0;4.8993,9.5944,0;3.5202,11.05,0;5.1841,10.5585,0;3.7939,12.8941,0;3.9264,9.3631,0;1.7328,-.0038,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;4.496,11.2911,0;1.735,2.0001,0;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;4.9238,13.8527,0;4.9727,13.0883,0;3.2346,13.9498,0;3.8725,14.3737,0;2.9391,9.6833,0;2.7876,10.3083,0;5.3961,9.5377,0;4.9292,9.0953,0;3.0233,11.1053,0;3.4874,11.5489,0;5.4828,10.9594,0;5.6313,10.3348,0;3.3079,12.7764,0;3.5099,9.0864,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1673,1.7489,0;4.9133,11.5666,0;

Duplicates CHEMBL5196777_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196777_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196777_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196777_p7.sdf

Formula	C₂₁H₂₅N₆OS
MW	409.53
InChIKey	XXZUVEGAODGIGG-HRQGKIEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
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	3.44
logP	4.2778
PSA	105.5
MR	119.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.86733
PM7_Total_Energy_ev	-4496.83752
PM7_Electronic_Energy_ev	-37076.8329
PM7_Dipole_Debye	25.65203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.307
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	435.04
PM7_COSMO_Volue_cubic_ang	490.47
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	10.307
PM7_Energy_Gap_ev	6.547
PM7_Global_Hardness_ev	3.2735
PM7_Global_Softness_ev	0.3054834275240568
PM7_Chemical_Potential_ev	-7.0335
PM7_Electronigativity_ev	7.0335
PM7_Back_Donation_Energy_ev	-0.818375
PM7_Electrophilicity_ev	7.556151252482053
OPENEYE_Name	3-[5-(1-cyclopropylpiperidin-1-ium-4-yl)oxy-2-pyridyl]-~{N}-(3-methyl-2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC4CC[NH+](CC4)C5CC5)C
Canonical_SMILES	Cc1cccnc1Nc1snc(n1)c1ccc(cn1)O[C@@H]1CC[N@H+](CC1)C1CC1
InChI	1/C21H24N6OS/c1-14-3-2-10-22-19(14)24-21-25-20(26-29-21)18-7-6-17(13-23-18)28-16-8-11-27(12-9-16)15-4-5-15/h2-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1H3,(H,22,24,25,26)/p+1/fC21H25N6OS/h24,27H/q+1
InChI_3D	1S/C21H24N6OS/c1-14-3-2-10-22-19(14)24-21-25-20(26-29-21)18-7-6-17(13-23-18)28-16-8-11-27(12-9-16)15-4-5-15/h2-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1H3,(H,22,24,25,26)/p+1
AuxInfo	1/1/N:21,1,2,13,14,3,4,15,16,5,17,18,6,7,19,20,8,9,10,11,12,23,22,27,24,25,26,28,29/E:(4,5)(8,9)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;s13;;;s15;s16;s13s14;s15s16;s7;s6d9;d5s10;s11d12;d11;s17s18s19;s10s12;s8s20;s12s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s27;s26;/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;4.6274,13.4499,0;3.7315,13.894,0;3.2354,10.086,0;4.8993,9.5944,0;3.5202,11.05,0;5.1841,10.5585,0;3.7939,12.8941,0;3.9264,9.3631,0;1.7328,-.0038,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;4.496,11.2911,0;1.735,2.0001,0;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;4.9238,13.8527,0;4.9727,13.0883,0;3.2346,13.9498,0;3.8725,14.3737,0;2.9391,9.6833,0;2.7876,10.3083,0;5.3961,9.5377,0;4.9292,9.0953,0;3.0233,11.1053,0;3.4874,11.5489,0;5.4828,10.9594,0;5.6313,10.3348,0;3.3079,12.7764,0;3.5099,9.0864,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1673,1.7489,0;4.9133,11.5666,0;
Duplicates	CHEMBL5196777_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196777_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196777_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196777_p7.sdf