CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112341 (13514)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey DYEKQARJLWAPSG-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

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 -0.9

logP 0.7794

PSA 71.33

MR 61.1827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.74167

PM7_Total_Energy_ev -2825.51577

PM7_Electronic_Energy_ev -17003.87595

PM7_Dipole_Debye 10.24459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 262.92

PM7_COSMO_Volue_cubic_ang 278.06

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.077708067940552

OPENEYE_Name 4-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)-~{N}-methyl-butanamide

SMILES c1cn(c(c(c1=O)O)C)CCCC(=O)NC

Canonical_SMILES Cc1c(O)c(=O)ccn1CCCC(=O)NC

InChI 1/C11H16N2O3/c1-8-11(16)9(14)5-7-13(8)6-3-4-10(15)12-2/h5,7,16H,3-4,6H2,1-2H3,(H,12,15)/f/h12H

InChI_3D 1S/C11H16N2O3/c1-8-11(16)9(14)5-7-13(8)6-3-4-10(15)12-2/h5,7,16H,3-4,6H2,1-2H3,(H,12,15)

AuxInfo 1/1/N:7,8,10,9,1,11,2,4,5,6,3,13,12,14,15,16/F:m/rA:32nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;s4;;s6;s9;s10;s2s4s11;s6s8;d5;d6;s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,6.0104,0;1.735,2.0001,0;.866,7.5104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.866,6.5104,0;0,-1,0;-.866,6.5104,0;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;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.299,6.2604,0;2.1662,.2456,0;

Duplicates CHEMBL112341

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112341.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	DYEKQARJLWAPSG-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
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	-0.9
logP	0.7794
PSA	71.33
MR	61.1827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.74167
PM7_Total_Energy_ev	-2825.51577
PM7_Electronic_Energy_ev	-17003.87595
PM7_Dipole_Debye	10.24459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	262.92
PM7_COSMO_Volue_cubic_ang	278.06
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.077708067940552
OPENEYE_Name	4-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)-~{N}-methyl-butanamide
SMILES	c1cn(c(c(c1=O)O)C)CCCC(=O)NC
Canonical_SMILES	Cc1c(O)c(=O)ccn1CCCC(=O)NC
InChI	1/C11H16N2O3/c1-8-11(16)9(14)5-7-13(8)6-3-4-10(15)12-2/h5,7,16H,3-4,6H2,1-2H3,(H,12,15)/f/h12H
InChI_3D	1S/C11H16N2O3/c1-8-11(16)9(14)5-7-13(8)6-3-4-10(15)12-2/h5,7,16H,3-4,6H2,1-2H3,(H,12,15)
AuxInfo	1/1/N:7,8,10,9,1,11,2,4,5,6,3,13,12,14,15,16/F:m/rA:32nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;s4;;s6;s9;s10;s2s4s11;s6s8;d5;d6;s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,6.0104,0;1.735,2.0001,0;.866,7.5104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;.866,6.5104,0;0,-1,0;-.866,6.5104,0;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;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.299,6.2604,0;2.1662,.2456,0;
Duplicates	CHEMBL112341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112341.sdf