CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102634 (2776)

Formula C₁₅H₁₅N₅O

MW 281.32

InChIKey BIWQPTOYHBSGJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.5815

PSA 63.91

MR 79.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.75804

PM7_Total_Energy_ev -3269.57401

PM7_Electronic_Energy_ev -23936.72516

PM7_Dipole_Debye 4.69791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 294.4

PM7_COSMO_Volue_cubic_ang 333.03

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.125955842641463

OPENEYE_Name ~{N},~{N}-dimethyl-2-[2-(2-pyridyl)imidazo[4,5-b]pyridin-3-yl]acetamide

SMILES c1ccnc(c1)c2nc3cccnc3n2CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)Cn1c(nc2c1nccc2)c1ccccn1

InChI 1/C15H15N5O/c1-19(2)13(21)10-20-14-12(7-5-9-17-14)18-15(20)11-6-3-4-8-16-11/h3-9H,10H2,1-2H3

InChI_3D 1S/C15H15N5O/c1-19(2)13(21)10-20-14-12(7-5-9-17-14)18-15(20)11-6-3-4-8-16-11/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,5,4,6,7,15,9,8,12,10,11,16,17,18,20,19,21/E:(1,2)/rA:36nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;s9;;;;s12;d6s9;d7s10;s8d11;s10s11s15;s12s13s14;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;/rC:5.7858,.3686,0;6.2909,-.4945,0;;.868,.5079,0;4.7858,.3685,0;5.791,-1.3665,0;0,-1.0058,0;1.736,0,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;3.5435,-3.9338,0;5.1908,-3.3987,0;4.8306,-5.0929,0;3.2345,-2.9828,0;4.7859,-1.3755,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.5216,-4.1418,0;2.8743,-4.677,0;6.0345,.8024,0;6.7909,-.4922,0;-.4337,.2487,0;.868,1.0079,0;4.5351,.8011,0;6.0435,-1.798,0;-.4327,-1.2564,0;4.8192,-3.0641,0;5.5623,-3.7333,0;5.5254,-3.0271,0;5.3061,-4.9384,0;4.355,-5.2474,0;4.9851,-5.5684,0;3.71,-2.8283,0;2.759,-3.1373,0;

Duplicates CHEMBL102634

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102634.sdf

Formula	C₁₅H₁₅N₅O
MW	281.32
InChIKey	BIWQPTOYHBSGJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.5815
PSA	63.91
MR	79.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.75804
PM7_Total_Energy_ev	-3269.57401
PM7_Electronic_Energy_ev	-23936.72516
PM7_Dipole_Debye	4.69791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	294.4
PM7_COSMO_Volue_cubic_ang	333.03
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.125955842641463
OPENEYE_Name	~{N},~{N}-dimethyl-2-[2-(2-pyridyl)imidazo[4,5-b]pyridin-3-yl]acetamide
SMILES	c1ccnc(c1)c2nc3cccnc3n2CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)Cn1c(nc2c1nccc2)c1ccccn1
InChI	1/C15H15N5O/c1-19(2)13(21)10-20-14-12(7-5-9-17-14)18-15(20)11-6-3-4-8-16-11/h3-9H,10H2,1-2H3
InChI_3D	1S/C15H15N5O/c1-19(2)13(21)10-20-14-12(7-5-9-17-14)18-15(20)11-6-3-4-8-16-11/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,5,4,6,7,15,9,8,12,10,11,16,17,18,20,19,21/E:(1,2)/rA:36nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;s9;;;;s12;d6s9;d7s10;s8d11;s10s11s15;s12s13s14;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;/rC:5.7858,.3686,0;6.2909,-.4945,0;;.868,.5079,0;4.7858,.3685,0;5.791,-1.3665,0;0,-1.0058,0;1.736,0,0;4.2858,-.5035,0;1.736,-1.0071,0;3.2858,-.5036,0;3.5435,-3.9338,0;5.1908,-3.3987,0;4.8306,-5.0929,0;3.2345,-2.9828,0;4.7859,-1.3755,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.5216,-4.1418,0;2.8743,-4.677,0;6.0345,.8024,0;6.7909,-.4922,0;-.4337,.2487,0;.868,1.0079,0;4.5351,.8011,0;6.0435,-1.798,0;-.4327,-1.2564,0;4.8192,-3.0641,0;5.5623,-3.7333,0;5.5254,-3.0271,0;5.3061,-4.9384,0;4.355,-5.2474,0;4.9851,-5.5684,0;3.71,-2.8283,0;2.759,-3.1373,0;
Duplicates	CHEMBL102634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102634.sdf