CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2686 (762)

Formula C₁₀H₉N₃O

MW 187.2

InChIKey RNLQIBCLLYYYFJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.6003

PSA 71.77

MR 54.6981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.85413

PM7_Total_Energy_ev -2203.32114

PM7_Electronic_Energy_ev -12181.49764

PM7_Dipole_Debye 0.83465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 213.07

PM7_COSMO_Volue_cubic_ang 218.79

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.386611596009975

OPENEYE_Name 3-amino-5-(4-pyridyl)-1~{H}-pyridin-2-one

SMILES c1cnccc1c2cc(c(=O)[nH]c2)N

Canonical_SMILES O=c1[nH]cc(cc1N)c1ccncc1

InChI 1/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,13,11,12,14/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCCNNNOHHHHHHHHH/rB:;d1;s2;s1d2;;;s5s6d7;d6;s9;s3d4;s7s10;s9;d10;s1;s2;s3;s4;s6;s7;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8653,-1.5013,0;-.8698,-1.5039,0;0,-1,0;.8697,-2.5013,0;-.0001,-3.0052,0;0,2.0104,0;-.8743,-2.509,0;1.7372,-2.9988,0;.0043,-4.0051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2506,0;-1.3024,-1.2532,0;-1.3069,-2.7596,0;1.7386,-3.4988,0;2.1694,-2.7475,0;

Duplicates ChEBI2686;ChEBI34536_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2686.sdf

Formula	C₁₀H₉N₃O
MW	187.2
InChIKey	RNLQIBCLLYYYFJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.6003
PSA	71.77
MR	54.6981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.85413
PM7_Total_Energy_ev	-2203.32114
PM7_Electronic_Energy_ev	-12181.49764
PM7_Dipole_Debye	0.83465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	213.07
PM7_COSMO_Volue_cubic_ang	218.79
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.386611596009975
OPENEYE_Name	3-amino-5-(4-pyridyl)-1~{H}-pyridin-2-one
SMILES	c1cnccc1c2cc(c(=O)[nH]c2)N
Canonical_SMILES	O=c1[nH]cc(cc1N)c1ccncc1
InChI	1/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,13,11,12,14/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCCNNNOHHHHHHHHH/rB:;d1;s2;s1d2;;;s5s6d7;d6;s9;s3d4;s7s10;s9;d10;s1;s2;s3;s4;s6;s7;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8653,-1.5013,0;-.8698,-1.5039,0;0,-1,0;.8697,-2.5013,0;-.0001,-3.0052,0;0,2.0104,0;-.8743,-2.509,0;1.7372,-2.9988,0;.0043,-4.0051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2506,0;-1.3024,-1.2532,0;-1.3069,-2.7596,0;1.7386,-3.4988,0;2.1694,-2.7475,0;
Duplicates	ChEBI2686;ChEBI34536_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2686.sdf