CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190688 (2532935)

Formula C₁₆H₁₄N₄O

MW 278.31

InChIKey ZMACHESOCZBEQI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

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 1.77

logP 2.8178

PSA 59.29

MR 80.2357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.03781

PM7_Total_Energy_ev -3192.508

PM7_Electronic_Energy_ev -21829.43533

PM7_Dipole_Debye 3.73903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 307.35

PM7_COSMO_Volue_cubic_ang 327.82

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.9958482597371847

OPENEYE_Name ~{N}-(4-imidazo[1,2-a]pyridin-7-yl-2-pyridyl)cyclopropanecarboxamide

SMILES c1cnc(cc1c2cc3nccn3cc2)NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1nccc(c1)c1ccn2c(c1)ncc2

InChI 1/C16H14N4O/c21-16(11-1-2-11)19-14-9-12(3-5-17-14)13-4-7-20-8-6-18-15(20)10-13/h3-11H,1-2H2,(H,17,19,21)/f/h19H

InChI_3D 1S/C16H14N4O/c21-16(11-1-2-11)19-14-9-12(3-5-17-14)13-4-7-20-8-6-18-15(20)10-13/h3-11H,1-2H2,(H,17,19,21)

AuxInfo 1/1/N:14,15,1,10,3,4,11,5,2,9,16,6,12,7,8,13,17,18,20,19,21/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d1;;d4;s1d2;s2;;s8;;d10;s6d9s10;;;s14;s13s14s15;s3d7;s4d8;s5s8s11;s7s13;d13;s1;s2;s3;s4;s5;s9;s10;s11;s14;s14;s15;s15;s16;s20;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;3.2858,-.5036,0;2.6938,.311,0;-.8653,-1.507,0;-2.6004,-1.5095,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-4.3325,-1.5068,0;-5.8435,-1.7715,0;-6.1844,-.8314,0;-5.1977,-1.0055,0;-2.605,-2.5147,0;2.6938,-1.3184,0;1.736,0,0;-3.4657,-1.0082,0;-4.334,-2.5068,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;3.7858,-.5036,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-6.2769,-2.0209,0;-5.5228,-2.1552,0;-6.1842,-.3314,0;-6.6769,-.9178,0;-5.0264,-.5358,0;-3.4649,-.5082,0;

Duplicates CHEMBL5190688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190688.sdf

Formula	C₁₆H₁₄N₄O
MW	278.31
InChIKey	ZMACHESOCZBEQI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
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	1.77
logP	2.8178
PSA	59.29
MR	80.2357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.03781
PM7_Total_Energy_ev	-3192.508
PM7_Electronic_Energy_ev	-21829.43533
PM7_Dipole_Debye	3.73903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	307.35
PM7_COSMO_Volue_cubic_ang	327.82
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.9958482597371847
OPENEYE_Name	~{N}-(4-imidazo[1,2-a]pyridin-7-yl-2-pyridyl)cyclopropanecarboxamide
SMILES	c1cnc(cc1c2cc3nccn3cc2)NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1nccc(c1)c1ccn2c(c1)ncc2
InChI	1/C16H14N4O/c21-16(11-1-2-11)19-14-9-12(3-5-17-14)13-4-7-20-8-6-18-15(20)10-13/h3-11H,1-2H2,(H,17,19,21)/f/h19H
InChI_3D	1S/C16H14N4O/c21-16(11-1-2-11)19-14-9-12(3-5-17-14)13-4-7-20-8-6-18-15(20)10-13/h3-11H,1-2H2,(H,17,19,21)
AuxInfo	1/1/N:14,15,1,10,3,4,11,5,2,9,16,6,12,7,8,13,17,18,20,19,21/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d1;;d4;s1d2;s2;;s8;;d10;s6d9s10;;;s14;s13s14s15;s3d7;s4d8;s5s8s11;s7s13;d13;s1;s2;s3;s4;s5;s9;s10;s11;s14;s14;s15;s15;s16;s20;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;3.2858,-.5036,0;2.6938,.311,0;-.8653,-1.507,0;-2.6004,-1.5095,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-4.3325,-1.5068,0;-5.8435,-1.7715,0;-6.1844,-.8314,0;-5.1977,-1.0055,0;-2.605,-2.5147,0;2.6938,-1.3184,0;1.736,0,0;-3.4657,-1.0082,0;-4.334,-2.5068,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5109,0;3.7858,-.5036,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-6.2769,-2.0209,0;-5.5228,-2.1552,0;-6.1842,-.3314,0;-6.6769,-.9178,0;-5.0264,-.5358,0;-3.4649,-.5082,0;
Duplicates	CHEMBL5190688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190688.sdf