CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192867 (2535313)

Formula C₂₃H₂₈N₆O₂

MW 420.51

InChIKey KPBHPWFZPIPDGP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

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 2.34

logP 3.12468

PSA 103.39

MR 119.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.18781

PM7_Total_Energy_ev -4908.04101

PM7_Electronic_Energy_ev -43082.93657

PM7_Dipole_Debye 2.03973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 442.56

PM7_COSMO_Volue_cubic_ang 516.8

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.950686679446962

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

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

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

InChI 1/C23H28N6O2/c1-22(2,12-24)20(31)28-13-23(14-28)10-8-15(9-11-23)17-4-3-5-18-25-21(27-29(17)18)26-19(30)16-6-7-16/h3-5,15-16H,6-11,13-14H2,1-2H3,(H,26,27,30)/f/h26H

InChI_3D 1S/C23H28N6O2/c1-22(2,12-24)20(31)28-13-23(14-28)10-8-15(9-11-23)17-4-3-5-18-25-21(27-29(17)18)26-19(30)16-6-7-16/h3-5,15-16H,6-11,13-14H2,1-2H3,(H,26,27,30)

AuxInfo 1/1/N:21,22,5,6,4,12,13,10,11,14,15,1,16,17,18,19,7,2,8,9,3,23,20,24,25,29,26,28,27,30,31/E:(1,2)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;;s12;s10;s11;;;s7s10s11;s8s12s13;s14s15s16s17;;;s1s9s21s22;t1;d2s3;d3;s2s7s26;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;s21;s22;s22;s22;s29;/rC:-1.3151,-8.5223,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;-1.9932,-6.6408,0;-.1208,-3.0813,0;1.2068,-4.2023,0;5.9604,1.3491,0;6.7267,.7067,0;-.7696,-3.8496,0;.558,-4.9706,0;-1.4326,-4.8749,0;-.346,-5.7924,0;.867,-3.2537,0;5.7857,.3626,0;-.4305,-4.7903,0;-.7134,-7.2425,0;-2.5949,-7.9206,0;-1.6541,-7.5816,0;-.976,-9.4631,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.348,-5.8768,0;4.2858,-.5035,0;4.2857,1.2285,0;-2.9774,-6.4641,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-.5535,-2.8306,0;.0501,-2.6114,0;1.6409,-3.9543,0;1.5267,-4.5866,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;-1.2034,-4.0983,0;-1.0898,-3.4656,0;.99,-5.2224,0;.3846,-5.4396,0;-1.9308,-4.917,0;-1.4746,-4.3767,0;.1522,-5.7504,0;-.3041,-6.2907,0;1.3597,-3.1683,0;5.873,-.1298,0;-.5438,-7.7129,0;-.8829,-6.7721,0;-.243,-7.073,0;-2.4254,-8.391,0;-2.7644,-7.4503,0;-3.0653,-8.0902,0;4.5358,-.9365,0;

Duplicates CHEMBL5192867

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192867.sdf

Formula	C₂₃H₂₈N₆O₂
MW	420.51
InChIKey	KPBHPWFZPIPDGP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
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	2.34
logP	3.12468
PSA	103.39
MR	119.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.18781
PM7_Total_Energy_ev	-4908.04101
PM7_Electronic_Energy_ev	-43082.93657
PM7_Dipole_Debye	2.03973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	442.56
PM7_COSMO_Volue_cubic_ang	516.8
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.950686679446962
OPENEYE_Name	~{N}-[5-[2-(2-cyano-2-methyl-propanoyl)-2-azaspiro[3.5]nonan-7-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	C(#N)C(C(=O)N1CC2(C1)CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5)(C)C
Canonical_SMILES	N#CC(C(=O)N1CC2(C1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1)(C)C
InChI	1/C23H28N6O2/c1-22(2,12-24)20(31)28-13-23(14-28)10-8-15(9-11-23)17-4-3-5-18-25-21(27-29(17)18)26-19(30)16-6-7-16/h3-5,15-16H,6-11,13-14H2,1-2H3,(H,26,27,30)/f/h26H
InChI_3D	1S/C23H28N6O2/c1-22(2,12-24)20(31)28-13-23(14-28)10-8-15(9-11-23)17-4-3-5-18-25-21(27-29(17)18)26-19(30)16-6-7-16/h3-5,15-16H,6-11,13-14H2,1-2H3,(H,26,27,30)
AuxInfo	1/1/N:21,22,5,6,4,12,13,10,11,14,15,1,16,17,18,19,7,2,8,9,3,23,20,24,25,29,26,28,27,30,31/E:(1,2)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;;s12;s10;s11;;;s7s10s11;s8s12s13;s14s15s16s17;;;s1s9s21s22;t1;d2s3;d3;s2s7s26;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;s21;s22;s22;s22;s29;/rC:-1.3151,-8.5223,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;-1.9932,-6.6408,0;-.1208,-3.0813,0;1.2068,-4.2023,0;5.9604,1.3491,0;6.7267,.7067,0;-.7696,-3.8496,0;.558,-4.9706,0;-1.4326,-4.8749,0;-.346,-5.7924,0;.867,-3.2537,0;5.7857,.3626,0;-.4305,-4.7903,0;-.7134,-7.2425,0;-2.5949,-7.9206,0;-1.6541,-7.5816,0;-.976,-9.4631,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.348,-5.8768,0;4.2858,-.5035,0;4.2857,1.2285,0;-2.9774,-6.4641,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-.5535,-2.8306,0;.0501,-2.6114,0;1.6409,-3.9543,0;1.5267,-4.5866,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;-1.2034,-4.0983,0;-1.0898,-3.4656,0;.99,-5.2224,0;.3846,-5.4396,0;-1.9308,-4.917,0;-1.4746,-4.3767,0;.1522,-5.7504,0;-.3041,-6.2907,0;1.3597,-3.1683,0;5.873,-.1298,0;-.5438,-7.7129,0;-.8829,-6.7721,0;-.243,-7.073,0;-2.4254,-8.391,0;-2.7644,-7.4503,0;-3.0653,-8.0902,0;4.5358,-.9365,0;
Duplicates	CHEMBL5192867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192867.sdf