CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101169 (1248)

Formula C₁₅H₁₄N₄O

MW 266.3

InChIKey RUHAVRWYUAXJLN-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.5923

PSA 73.8

MR 76.9064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.71809

PM7_Total_Energy_ev -3070.85096

PM7_Electronic_Energy_ev -21491.69468

PM7_Dipole_Debye 2.19158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 284.4

PM7_COSMO_Volue_cubic_ang 312.65

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 3.1702322555674645

OPENEYE_Name 2-[2-(p-tolyl)imidazo[4,5-b]pyridin-3-yl]acetamide

SMILES c1cc2c(nc1)n(c(n2)c3ccc(cc3)C)CC(=O)N

Canonical_SMILES NC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)C

InChI 1/C15H14N4O/c1-10-4-6-11(7-5-10)14-18-12-3-2-8-17-15(12)19(14)9-13(16)20/h2-8H,9H2,1H3,(H2,16,20)/f/h16H2

InChI_3D 1S/C15H14N4O/c1-10-4-6-11(7-5-10)14-18-12-3-2-8-17-15(12)19(14)9-13(16)20/h2-8H,9H2,1H3,(H2,16,20)

AuxInfo 1/1/N:14,1,6,4,5,2,3,7,15,9,8,10,13,12,11,19,16,17,18,20/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d10;s8;;s9;s13;d7s11;s10d12;s11s12s15;s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s19;s19;/rC:;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;7.2962,-.5034,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4327,-1.2564,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;

Duplicates CHEMBL101169

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101169.sdf

Formula	C₁₅H₁₄N₄O
MW	266.3
InChIKey	RUHAVRWYUAXJLN-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.5923
PSA	73.8
MR	76.9064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.71809
PM7_Total_Energy_ev	-3070.85096
PM7_Electronic_Energy_ev	-21491.69468
PM7_Dipole_Debye	2.19158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	284.4
PM7_COSMO_Volue_cubic_ang	312.65
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	3.1702322555674645
OPENEYE_Name	2-[2-(p-tolyl)imidazo[4,5-b]pyridin-3-yl]acetamide
SMILES	c1cc2c(nc1)n(c(n2)c3ccc(cc3)C)CC(=O)N
Canonical_SMILES	NC(=O)Cn1c(nc2c1nccc2)c1ccc(cc1)C
InChI	1/C15H14N4O/c1-10-4-6-11(7-5-10)14-18-12-3-2-8-17-15(12)19(14)9-13(16)20/h2-8H,9H2,1H3,(H2,16,20)/f/h16H2
InChI_3D	1S/C15H14N4O/c1-10-4-6-11(7-5-10)14-18-12-3-2-8-17-15(12)19(14)9-13(16)20/h2-8H,9H2,1H3,(H2,16,20)
AuxInfo	1/1/N:14,1,6,4,5,2,3,7,15,9,8,10,13,12,11,19,16,17,18,20/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;s6;d10;s8;;s9;s13;d7s11;s10d12;s11s12s15;s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s19;s19;/rC:;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;7.2962,-.5034,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2899,-3.4285,0;2.6426,-3.9637,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.868,1.0079,0;-.4327,-1.2564,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;2.5272,-2.424,0;3.4783,-2.115,0;4.6245,-3.0569,0;4.4444,-3.904,0;
Duplicates	CHEMBL101169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101169.sdf