CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112179 (13330)

Formula C₁₀H₁₄N₂O₃

MW 210.23

InChIKey ACJVQDAHTUEJHD-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 0.3893

PSA 71.33

MR 56.3757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.94481

PM7_Total_Energy_ev -2675.70587

PM7_Electronic_Energy_ev -15929.50914

PM7_Dipole_Debye 4.55928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 235.09

PM7_COSMO_Volue_cubic_ang 257.04

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.197180971468993

OPENEYE_Name ~{N}-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)ethyl]acetamide

SMILES c1cn(c(c(c1=O)O)C)CCNC(=O)C

Canonical_SMILES CC(=O)NCCn1ccc(=O)c(c1C)O

InChI 1/C10H14N2O3/c1-7-10(15)9(14)3-5-12(7)6-4-11-8(2)13/h3,5,15H,4,6H2,1-2H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H14N2O3/c1-7-10(15)9(14)3-5-12(7)6-4-11-8(2)13/h3,5,15H,4,6H2,1-2H3,(H,11,13)

AuxInfo 1/1/N:7,8,1,10,2,9,4,6,5,3,12,11,14,13,15/F:m/rA:29nCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;s4;s6;;s9;s2s4s9;s6s10;d5;d6;s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;-.866,5.5104,0;1.735,2.0001,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;0,-1,0;-1.7321,5.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;2.1662,.2456,0;

Duplicates CHEMBL112179

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112179.sdf

Formula	C₁₀H₁₄N₂O₃
MW	210.23
InChIKey	ACJVQDAHTUEJHD-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	0.3893
PSA	71.33
MR	56.3757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.94481
PM7_Total_Energy_ev	-2675.70587
PM7_Electronic_Energy_ev	-15929.50914
PM7_Dipole_Debye	4.55928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	235.09
PM7_COSMO_Volue_cubic_ang	257.04
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.197180971468993
OPENEYE_Name	~{N}-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)ethyl]acetamide
SMILES	c1cn(c(c(c1=O)O)C)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCn1ccc(=O)c(c1C)O
InChI	1/C10H14N2O3/c1-7-10(15)9(14)3-5-12(7)6-4-11-8(2)13/h3,5,15H,4,6H2,1-2H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H14N2O3/c1-7-10(15)9(14)3-5-12(7)6-4-11-8(2)13/h3,5,15H,4,6H2,1-2H3,(H,11,13)
AuxInfo	1/1/N:7,8,1,10,2,9,4,6,5,3,12,11,14,13,15/F:m/rA:29nCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;s4;s6;;s9;s2s4s9;s6s10;d5;d6;s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;-.866,5.5104,0;1.735,2.0001,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;0,-1,0;-1.7321,5.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;2.1662,.2456,0;
Duplicates	CHEMBL112179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112179.sdf