CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189761 (2531876)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey PAXHIQBAQALHRM-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.5954

PSA 53.09

MR 53.4387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.07132

PM7_Total_Energy_ev -2208.46145

PM7_Electronic_Energy_ev -12734.60163

PM7_Dipole_Debye 5.96244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 226.4

PM7_COSMO_Volue_cubic_ang 233.79

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.3864376280446162

OPENEYE_Name 3-ethyl-4-hydroxy-6-propyl-1~{H}-pyridin-2-one

SMILES c1c(c(c(=O)[nH]c1CCC)CC)O

Canonical_SMILES CCCc1cc(O)c(c(=O)[nH]1)CC

InChI 1/C10H15NO2/c1-3-5-7-6-9(12)8(4-2)10(13)11-7/h6H,3-5H2,1-2H3,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C10H15NO2/c1-3-5-7-6-9(12)8(4-2)10(13)11-7/h6H,3-5H2,1-2H3,(H2,11,12,13)

AuxInfo 1/1/N:7,6,10,8,9,1,4,2,3,5,11,13,12/F:m/rA:28nCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;;s2s6;s4;s7s9;s4s5;d5;s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;-3.47,2.995,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;1.4822,-.4364,0;1.9834,.4289,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;0,2.5104,0;.433,-1.25,0;

Duplicates CHEMBL5189761

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189761.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	PAXHIQBAQALHRM-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.5954
PSA	53.09
MR	53.4387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.07132
PM7_Total_Energy_ev	-2208.46145
PM7_Electronic_Energy_ev	-12734.60163
PM7_Dipole_Debye	5.96244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	226.4
PM7_COSMO_Volue_cubic_ang	233.79
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.3864376280446162
OPENEYE_Name	3-ethyl-4-hydroxy-6-propyl-1~{H}-pyridin-2-one
SMILES	c1c(c(c(=O)[nH]c1CCC)CC)O
Canonical_SMILES	CCCc1cc(O)c(c(=O)[nH]1)CC
InChI	1/C10H15NO2/c1-3-5-7-6-9(12)8(4-2)10(13)11-7/h6H,3-5H2,1-2H3,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C10H15NO2/c1-3-5-7-6-9(12)8(4-2)10(13)11-7/h6H,3-5H2,1-2H3,(H2,11,12,13)
AuxInfo	1/1/N:7,6,10,8,9,1,4,2,3,5,11,13,12/F:m/rA:28nCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;;s2s6;s4;s7s9;s4s5;d5;s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;-3.47,2.995,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;1.4822,-.4364,0;1.9834,.4289,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;0,2.5104,0;.433,-1.25,0;
Duplicates	CHEMBL5189761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189761.sdf