CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112112 (13250)

Formula C₁₂H₁₉NO₄

MW 241.29

InChIKey WNMUCWMWLASLIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.2614

PSA 60.69

MR 65.158

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.89212

PM7_Total_Energy_ev -3097.20104

PM7_Electronic_Energy_ev -20263.68737

PM7_Dipole_Debye 6.9322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 279.24

PM7_COSMO_Volue_cubic_ang 306.07

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.064496124941287

OPENEYE_Name 1-(2,2-diethoxyethyl)-3-hydroxy-2-methyl-pyridin-4-one

SMILES c1cn(c(c(c1=O)O)C)CC(OCC)OCC

Canonical_SMILES CCOC(Cn1ccc(=O)c(c1C)O)OCC

InChI 1/C12H19NO4/c1-4-16-11(17-5-2)8-13-7-6-10(14)12(15)9(13)3/h6-7,11,15H,4-5,8H2,1-3H3

InChI_3D 1S/C12H19NO4/c1-4-16-11(17-5-2)8-13-7-6-10(14)12(15)9(13)3/h6-7,11,15H,4-5,8H2,1-3H3

AuxInfo 1/0/N:7,8,6,10,11,1,2,9,4,5,12,3,13,14,15,16,17/E:(1,2)(4,5)(16,17)/rA:36nCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s4;;;;s7;s8;s9;s2s4s9;d5;s3;s10s12;s11s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;3,4.0104,0;-3,4.0104,0;0,3.0104,0;2,4.0104,0;-2,4.0104,0;0,4.0104,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;1,4.0104,0;-1,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3,3.5104,0;3,4.5104,0;3.5,4.0104,0;-3,4.5104,0;-3,3.5104,0;-3.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2,4.5104,0;2,3.5104,0;-2,3.5104,0;-2,4.5104,0;0,4.5104,0;2.1662,.2456,0;

Duplicates CHEMBL112112

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112112.sdf

Formula	C₁₂H₁₉NO₄
MW	241.29
InChIKey	WNMUCWMWLASLIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.2614
PSA	60.69
MR	65.158
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.89212
PM7_Total_Energy_ev	-3097.20104
PM7_Electronic_Energy_ev	-20263.68737
PM7_Dipole_Debye	6.9322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	279.24
PM7_COSMO_Volue_cubic_ang	306.07
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.064496124941287
OPENEYE_Name	1-(2,2-diethoxyethyl)-3-hydroxy-2-methyl-pyridin-4-one
SMILES	c1cn(c(c(c1=O)O)C)CC(OCC)OCC
Canonical_SMILES	CCOC(Cn1ccc(=O)c(c1C)O)OCC
InChI	1/C12H19NO4/c1-4-16-11(17-5-2)8-13-7-6-10(14)12(15)9(13)3/h6-7,11,15H,4-5,8H2,1-3H3
InChI_3D	1S/C12H19NO4/c1-4-16-11(17-5-2)8-13-7-6-10(14)12(15)9(13)3/h6-7,11,15H,4-5,8H2,1-3H3
AuxInfo	1/0/N:7,8,6,10,11,1,2,9,4,5,12,3,13,14,15,16,17/E:(1,2)(4,5)(16,17)/rA:36nCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s4;;;;s7;s8;s9;s2s4s9;d5;s3;s10s12;s11s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;3,4.0104,0;-3,4.0104,0;0,3.0104,0;2,4.0104,0;-2,4.0104,0;0,4.0104,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;1,4.0104,0;-1,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3,3.5104,0;3,4.5104,0;3.5,4.0104,0;-3,4.5104,0;-3,3.5104,0;-3.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2,4.5104,0;2,3.5104,0;-2,3.5104,0;-2,4.5104,0;0,4.5104,0;2.1662,.2456,0;
Duplicates	CHEMBL112112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112112.sdf