CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198580 (2541507)

Formula C₂₃H₂₈N₆O₂

MW 420.51

InChIKey FZWPVTYWIZWDOF-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 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 2.41

logP 3.26878

PSA 103.39

MR 119.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.22407

PM7_Total_Energy_ev -4908.90538

PM7_Electronic_Energy_ev -45342.71625

PM7_Dipole_Debye 10.49177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 423.63

PM7_COSMO_Volue_cubic_ang 511.77

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 3.043407125676488

OPENEYE_Name ~{N}-[5-[3-(2-cyanoacetyl)-3-azaspiro[5.5]undecan-9-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES C(#N)CC(=O)N1CCC2(CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5)CC1

Canonical_SMILES N#CCC(=O)N1CCC2(CC1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1

InChI 1/C23H28N6O2/c24-13-8-20(30)28-14-11-23(12-15-28)9-6-16(7-10-23)18-2-1-3-19-25-22(27-29(18)19)26-21(31)17-4-5-17/h1-3,16-17H,4-12,14-15H2,(H,26,27,31)/f/h26H

InChI_3D 1S/C23H28N6O2/c24-13-8-20(30)28-14-11-23(12-15-28)9-6-16(7-10-23)18-2-1-3-19-25-22(27-29(18)19)26-21(31)17-4-5-17/h1-3,16-17H,4-12,14-15H2,(H,26,27,31)

AuxInfo 1/1/N:5,6,4,12,13,10,11,23,14,15,16,17,1,18,19,20,21,7,2,9,8,3,22,24,25,29,26,28,27,31,30/E:(4,5)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;;s12;s10;s11;;;s16;s17;s7s10s11;s8s12s13;s14s15s16s17;s1s9;t1;d2s3;d3;s2s7s26;s9s18s19;s3s8;d8;d9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s29;/rC:-6.033,1.7353,0;1.9468,2.748,0;.5689,3.618,0;2.8922,2.4051,0;3.0565,1.4129,0;2.2829,.77,0;1.3452,1.1193,0;.2763,5.3251,0;-5.0306,.0046,0;-.5075,-.8672,0;-.4999,.8724,0;.2842,6.8591,0;-.6997,7.0378,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-.3629,6.0942,0;-2.0075,.0084,0;-5.5318,.8699,0;-6.5342,2.6006,0;1.5738,3.6834,0;.3207,2.6419,0;1.1723,2.1043,0;-4.0306,.006,0;-.0702,4.3871,0;1.2619,5.4941,0;-5.5294,-.8621,0;3.2768,2.7247,0;3.525,1.2384,0;2.3668,.2771,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;.4575,7.3282,0;.7161,6.6072,0;-1.1926,6.9539,0;-.697,7.5378,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;-.7972,5.8466,0;-5.0991,1.1205,0;-5.9645,.6193,0;-.563,4.3026,0;

Duplicates CHEMBL5198580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198580.sdf

Formula	C₂₃H₂₈N₆O₂
MW	420.51
InChIKey	FZWPVTYWIZWDOF-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	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	2.41
logP	3.26878
PSA	103.39
MR	119.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.22407
PM7_Total_Energy_ev	-4908.90538
PM7_Electronic_Energy_ev	-45342.71625
PM7_Dipole_Debye	10.49177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	423.63
PM7_COSMO_Volue_cubic_ang	511.77
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	3.043407125676488
OPENEYE_Name	~{N}-[5-[3-(2-cyanoacetyl)-3-azaspiro[5.5]undecan-9-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	C(#N)CC(=O)N1CCC2(CCC(CC2)c3cccc4n3nc(n4)NC(=O)C5CC5)CC1
Canonical_SMILES	N#CCC(=O)N1CCC2(CC1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1
InChI	1/C23H28N6O2/c24-13-8-20(30)28-14-11-23(12-15-28)9-6-16(7-10-23)18-2-1-3-19-25-22(27-29(18)19)26-21(31)17-4-5-17/h1-3,16-17H,4-12,14-15H2,(H,26,27,31)/f/h26H
InChI_3D	1S/C23H28N6O2/c24-13-8-20(30)28-14-11-23(12-15-28)9-6-16(7-10-23)18-2-1-3-19-25-22(27-29(18)19)26-21(31)17-4-5-17/h1-3,16-17H,4-12,14-15H2,(H,26,27,31)
AuxInfo	1/1/N:5,6,4,12,13,10,11,23,14,15,16,17,1,18,19,20,21,7,2,9,8,3,22,24,25,29,26,28,27,31,30/E:(4,5)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;d4;s5;d6;;;;;;s12;s10;s11;;;s16;s17;s7s10s11;s8s12s13;s14s15s16s17;s1s9;t1;d2s3;d3;s2s7s26;s9s18s19;s3s8;d8;d9;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s29;/rC:-6.033,1.7353,0;1.9468,2.748,0;.5689,3.618,0;2.8922,2.4051,0;3.0565,1.4129,0;2.2829,.77,0;1.3452,1.1193,0;.2763,5.3251,0;-5.0306,.0046,0;-.5075,-.8672,0;-.4999,.8724,0;.2842,6.8591,0;-.6997,7.0378,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-.3629,6.0942,0;-2.0075,.0084,0;-5.5318,.8699,0;-6.5342,2.6006,0;1.5738,3.6834,0;.3207,2.6419,0;1.1723,2.1043,0;-4.0306,.006,0;-.0702,4.3871,0;1.2619,5.4941,0;-5.5294,-.8621,0;3.2768,2.7247,0;3.525,1.2384,0;2.3668,.2771,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;.4575,7.3282,0;.7161,6.6072,0;-1.1926,6.9539,0;-.697,7.5378,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;-.7972,5.8466,0;-5.0991,1.1205,0;-5.9645,.6193,0;-.563,4.3026,0;
Duplicates	CHEMBL5198580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198580.sdf