CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196106 (2538862)

Formula C₂₀H₂₄N₆O

MW 364.45

InChIKey QWNOKYCJESLRKP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

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 2

logP 2.57188

PSA 86.32

MR 105.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.562

PM7_Total_Energy_ev -4189.39892

PM7_Electronic_Energy_ev -34319.22061

PM7_Dipole_Debye 5.27803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 395.6

PM7_COSMO_Volue_cubic_ang 448.12

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.8824318972515366

OPENEYE_Name ~{N}-[5-[2-(cyanomethyl)-2-azaspiro[3.5]nonan-7-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES C(#N)CN1CC2(C1)CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5

Canonical_SMILES N#CCN1CC2(C1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1

InChI 1/C20H24N6O/c21-10-11-25-12-20(13-25)8-6-14(7-9-20)16-2-1-3-17-22-19(24-26(16)17)23-18(27)15-4-5-15/h1-3,14-15H,4-9,11-13H2,(H,23,24,27)/f/h23H

InChI_3D 1S/C20H24N6O/c21-10-11-25-12-20(13-25)8-6-14(7-9-20)16-2-1-3-17-22-19(24-26(16)17)23-18(27)15-4-5-15/h1-3,14-15H,4-9,11-13H2,(H,23,24,27)

AuxInfo 1/1/N:5,6,4,11,12,9,10,13,14,1,20,15,16,17,18,7,2,8,3,19,21,22,26,23,25,24,27/E:(4,5)(6,7)(8,9)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;s11;s9;s10;;;s7s9s10;s8s11s12;s13s14s15s16;s1;t1;d2s3;d3;s2s7s23;s15s16s20;s3s8;d8;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s26;/rC:4.3677,-7.4088,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;1.8551,-3.0824,0;.5262,-4.2019,0;5.9604,1.3491,0;6.7267,.7067,0;2.503,-3.8514,0;1.1741,-4.971,0;3.1648,-4.8775,0;2.0772,-5.7938,0;.867,-3.2537,0;5.7857,.3626,0;2.1628,-4.7917,0;3.7234,-6.644,0;5.0121,-8.1735,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;3.0791,-5.8793,0;4.2858,-.5035,0;4.2857,1.2285,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.288,-2.8322,0;1.6846,-2.6123,0;.0924,-3.9534,0;.2058,-4.5858,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;2.9365,-4.1006,0;2.8236,-3.4678,0;.7418,-5.2223,0;1.347,-5.4402,0;3.6629,-4.9202,0;3.2074,-4.3793,0;1.579,-5.7512,0;2.0347,-6.292,0;.3745,-3.1677,0;5.873,-.1298,0;4.1058,-6.3219,0;3.341,-6.9662,0;4.5358,-.9365,0;

Duplicates CHEMBL5196106

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196106.sdf

Formula	C₂₀H₂₄N₆O
MW	364.45
InChIKey	QWNOKYCJESLRKP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
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	2
logP	2.57188
PSA	86.32
MR	105.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.562
PM7_Total_Energy_ev	-4189.39892
PM7_Electronic_Energy_ev	-34319.22061
PM7_Dipole_Debye	5.27803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	395.6
PM7_COSMO_Volue_cubic_ang	448.12
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.8824318972515366
OPENEYE_Name	~{N}-[5-[2-(cyanomethyl)-2-azaspiro[3.5]nonan-7-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	C(#N)CN1CC2(C1)CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5
Canonical_SMILES	N#CCN1CC2(C1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1
InChI	1/C20H24N6O/c21-10-11-25-12-20(13-25)8-6-14(7-9-20)16-2-1-3-17-22-19(24-26(16)17)23-18(27)15-4-5-15/h1-3,14-15H,4-9,11-13H2,(H,23,24,27)/f/h23H
InChI_3D	1S/C20H24N6O/c21-10-11-25-12-20(13-25)8-6-14(7-9-20)16-2-1-3-17-22-19(24-26(16)17)23-18(27)15-4-5-15/h1-3,14-15H,4-9,11-13H2,(H,23,24,27)
AuxInfo	1/1/N:5,6,4,11,12,9,10,13,14,1,20,15,16,17,18,7,2,8,3,19,21,22,26,23,25,24,27/E:(4,5)(6,7)(8,9)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;s11;s9;s10;;;s7s9s10;s8s11s12;s13s14s15s16;s1;t1;d2s3;d3;s2s7s23;s15s16s20;s3s8;d8;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s26;/rC:4.3677,-7.4088,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;1.8551,-3.0824,0;.5262,-4.2019,0;5.9604,1.3491,0;6.7267,.7067,0;2.503,-3.8514,0;1.1741,-4.971,0;3.1648,-4.8775,0;2.0772,-5.7938,0;.867,-3.2537,0;5.7857,.3626,0;2.1628,-4.7917,0;3.7234,-6.644,0;5.0121,-8.1735,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;3.0791,-5.8793,0;4.2858,-.5035,0;4.2857,1.2285,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.288,-2.8322,0;1.6846,-2.6123,0;.0924,-3.9534,0;.2058,-4.5858,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;2.9365,-4.1006,0;2.8236,-3.4678,0;.7418,-5.2223,0;1.347,-5.4402,0;3.6629,-4.9202,0;3.2074,-4.3793,0;1.579,-5.7512,0;2.0347,-6.292,0;.3745,-3.1677,0;5.873,-.1298,0;4.1058,-6.3219,0;3.341,-6.9662,0;4.5358,-.9365,0;
Duplicates	CHEMBL5196106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196106.sdf