CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199420 (2542381)

Formula C₂₁H₂₄N₆O₂

MW 392.46

InChIKey ZFZCKEAERAZUAW-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

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 1.43

logP 2.48858

PSA 103.39

MR 110.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.50542

PM7_Total_Energy_ev -4608.29028

PM7_Electronic_Energy_ev -40825.83428

PM7_Dipole_Debye 11.08514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 393.28

PM7_COSMO_Volue_cubic_ang 476.63

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.1372175609756097

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

SMILES C(#N)CC(=O)N1CC2(C1)CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5

Canonical_SMILES N#CCC(=O)N1CC2(C1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1

InChI 1/C21H24N6O2/c22-11-8-18(28)26-12-21(13-26)9-6-14(7-10-21)16-2-1-3-17-23-20(25-27(16)17)24-19(29)15-4-5-15/h1-3,14-15H,4-10,12-13H2,(H,24,25,29)/f/h24H

InChI_3D 1S/C21H24N6O2/c22-11-8-18(28)26-12-21(13-26)9-6-14(7-10-21)16-2-1-3-17-23-20(25-27(16)17)24-19(29)15-4-5-15/h1-3,14-15H,4-10,12-13H2,(H,24,25,29)

AuxInfo 1/1/N:5,6,4,12,13,10,11,21,14,15,1,16,17,18,19,7,2,9,8,3,20,22,23,27,24,26,25,29,28/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;;s12;s10;s11;;;s7s10s11;s8s12s13;s14s15s16s17;s1s9;t1;d2s3;d3;s2s7s24;s9s16s17;s3s8;d8;d9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s27;/rC:5.6923,-6.2928,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;3.7234,-6.644,0;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;4.7078,-6.4684,0;6.6768,-6.1171,0;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;3.3833,-7.5844,0;.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;4.62,-5.9762,0;4.7957,-6.9606,0;4.5358,-.9365,0;

Duplicates CHEMBL5199420

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199420.sdf

Formula	C₂₁H₂₄N₆O₂
MW	392.46
InChIKey	ZFZCKEAERAZUAW-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
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	1.43
logP	2.48858
PSA	103.39
MR	110.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.50542
PM7_Total_Energy_ev	-4608.29028
PM7_Electronic_Energy_ev	-40825.83428
PM7_Dipole_Debye	11.08514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	393.28
PM7_COSMO_Volue_cubic_ang	476.63
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.1372175609756097
OPENEYE_Name	~{N}-[5-[2-(2-cyanoacetyl)-2-azaspiro[3.5]nonan-7-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	C(#N)CC(=O)N1CC2(C1)CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5
Canonical_SMILES	N#CCC(=O)N1CC2(C1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1
InChI	1/C21H24N6O2/c22-11-8-18(28)26-12-21(13-26)9-6-14(7-10-21)16-2-1-3-17-23-20(25-27(16)17)24-19(29)15-4-5-15/h1-3,14-15H,4-10,12-13H2,(H,24,25,29)/f/h24H
InChI_3D	1S/C21H24N6O2/c22-11-8-18(28)26-12-21(13-26)9-6-14(7-10-21)16-2-1-3-17-23-20(25-27(16)17)24-19(29)15-4-5-15/h1-3,14-15H,4-10,12-13H2,(H,24,25,29)
AuxInfo	1/1/N:5,6,4,12,13,10,11,21,14,15,1,16,17,18,19,7,2,9,8,3,20,22,23,27,24,26,25,29,28/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;;s12;s10;s11;;;s7s10s11;s8s12s13;s14s15s16s17;s1s9;t1;d2s3;d3;s2s7s24;s9s16s17;s3s8;d8;d9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s27;/rC:5.6923,-6.2928,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;3.7234,-6.644,0;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;4.7078,-6.4684,0;6.6768,-6.1171,0;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;3.3833,-7.5844,0;.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;4.62,-5.9762,0;4.7957,-6.9606,0;4.5358,-.9365,0;
Duplicates	CHEMBL5199420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199420.sdf