CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194151 (2536726)

Formula C₁₇H₁₆N₄O

MW 292.34

InChIKey NSBSMLKWZIREDK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.8715

PSA 59.81

MR 86.7297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.5353

PM7_Total_Energy_ev -3342.10086

PM7_Electronic_Energy_ev -24878.97966

PM7_Dipole_Debye 8.17505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 311.42

PM7_COSMO_Volue_cubic_ang 353.46

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.3607552007740686

OPENEYE_Name ~{N}-[1-[2-(2-pyridyl)ethyl]benzimidazol-2-yl]prop-2-enamide

SMILES c1ccc2c(c1)nc(n2CCc3ccccn3)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1nc2c(n1CCc1ccccn1)cccc2

InChI 1/C17H16N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h2-9,11H,1,10,12H2,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H16N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h2-9,11H,1,10,12H2,(H,19,20,22)

AuxInfo 1/1/N:13,14,1,2,3,4,7,5,6,16,8,17,11,9,10,15,12,18,19,21,20,22/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;d13;s14;s11;s16;d8s11;s9d12;s10s12s17;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s21;/rC:;0,1.0058,0;3.2552,5.8661,0;4.2321,6.0797,0;.868,-.4979,0;.868,1.5137,0;2.9462,4.915,0;4.9069,5.3346,0;1.736,-.0013,0;1.736,1.0058,0;3.621,4.1699,0;3.2858,.5022,0;6.2858,.5024,0;5.7858,-.3637,0;4.7858,-.3637,0;3.3119,3.2189,0;3.0029,2.2678,0;4.6048,4.376,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;-.4327,-.2506,0;-.4337,1.2545,0;2.9195,6.2367,0;4.3846,6.5559,0;.8677,-.9979,0;.868,2.0137,0;2.4572,4.8103,0;5.3954,5.4415,0;6.7858,.5024,0;6.0358,.9354,0;6.0359,-.7967,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;

Duplicates CHEMBL5194151

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194151.sdf

Formula	C₁₇H₁₆N₄O
MW	292.34
InChIKey	NSBSMLKWZIREDK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.8715
PSA	59.81
MR	86.7297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.5353
PM7_Total_Energy_ev	-3342.10086
PM7_Electronic_Energy_ev	-24878.97966
PM7_Dipole_Debye	8.17505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	311.42
PM7_COSMO_Volue_cubic_ang	353.46
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.3607552007740686
OPENEYE_Name	~{N}-[1-[2-(2-pyridyl)ethyl]benzimidazol-2-yl]prop-2-enamide
SMILES	c1ccc2c(c1)nc(n2CCc3ccccn3)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1nc2c(n1CCc1ccccn1)cccc2
InChI	1/C17H16N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h2-9,11H,1,10,12H2,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H16N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h2-9,11H,1,10,12H2,(H,19,20,22)
AuxInfo	1/1/N:13,14,1,2,3,4,7,5,6,16,8,17,11,9,10,15,12,18,19,21,20,22/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;d13;s14;s11;s16;d8s11;s9d12;s10s12s17;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s21;/rC:;0,1.0058,0;3.2552,5.8661,0;4.2321,6.0797,0;.868,-.4979,0;.868,1.5137,0;2.9462,4.915,0;4.9069,5.3346,0;1.736,-.0013,0;1.736,1.0058,0;3.621,4.1699,0;3.2858,.5022,0;6.2858,.5024,0;5.7858,-.3637,0;4.7858,-.3637,0;3.3119,3.2189,0;3.0029,2.2678,0;4.6048,4.376,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;-.4327,-.2506,0;-.4337,1.2545,0;2.9195,6.2367,0;4.3846,6.5559,0;.8677,-.9979,0;.868,2.0137,0;2.4572,4.8103,0;5.3954,5.4415,0;6.7858,.5024,0;6.0358,.9354,0;6.0359,-.7967,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;
Duplicates	CHEMBL5194151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194151.sdf