CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104126_s0 (4266)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey LCGYDQQWQVOYFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.6019

PSA 39.19

MR 64.137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.03822

PM7_Total_Energy_ev -2630.73013

PM7_Electronic_Energy_ev -16853.86158

PM7_Dipole_Debye 4.37879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 276.83

PM7_COSMO_Volue_cubic_ang 298.2

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 2.7708358011765877

OPENEYE_Name [(1~{R})-1,3-dimethylbutyl] 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC(C)CC(C)C

Canonical_SMILES C[C@@H](OC(=O)Cc1ccncc1)CC(C)C

InChI 1/C13H19NO2/c1-10(2)8-11(3)16-13(15)9-12-4-6-14-7-5-12/h4-7,10-11H,8-9H2,1-3H3

InChI_3D 1S/C13H19NO2/c1-10(2)8-11(3)16-13(15)9-12-4-6-14-7-5-12/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,11,10,12,13,5,6,14,15,16/E:(1,2)(4,5)(6,7)/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;s5s6;;s7s8s11;s9s11;s3d4;d6;s6s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.866,-2.5,0;3.866,-3.5,0;-.134,-3.5,0;0,-1,0;1.866,-3.5,0;2.866,-3.5,0;.866,-3.5,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.366,-2.5,0;3.366,-2.5,0;2.866,-2,0;3.866,-3,0;3.866,-4,0;4.366,-3.5,0;-.134,-4,0;-.134,-3,0;-.634,-3.5,0;.5,-1,0;-.5,-1,0;1.866,-4,0;1.866,-3,0;2.866,-4,0;.866,-4,0;

Duplicates CHEMBL104126_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104126_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104126_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104126_s0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	LCGYDQQWQVOYFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.6019
PSA	39.19
MR	64.137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.03822
PM7_Total_Energy_ev	-2630.73013
PM7_Electronic_Energy_ev	-16853.86158
PM7_Dipole_Debye	4.37879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	276.83
PM7_COSMO_Volue_cubic_ang	298.2
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	2.7708358011765877
OPENEYE_Name	[(1~{R})-1,3-dimethylbutyl] 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC(C)CC(C)C
Canonical_SMILES	C[C@@H](OC(=O)Cc1ccncc1)CC(C)C
InChI	1/C13H19NO2/c1-10(2)8-11(3)16-13(15)9-12-4-6-14-7-5-12/h4-7,10-11H,8-9H2,1-3H3
InChI_3D	1S/C13H19NO2/c1-10(2)8-11(3)16-13(15)9-12-4-6-14-7-5-12/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,11,10,12,13,5,6,14,15,16/E:(1,2)(4,5)(6,7)/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;s5s6;;s7s8s11;s9s11;s3d4;d6;s6s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.866,-2.5,0;3.866,-3.5,0;-.134,-3.5,0;0,-1,0;1.866,-3.5,0;2.866,-3.5,0;.866,-3.5,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.366,-2.5,0;3.366,-2.5,0;2.866,-2,0;3.866,-3,0;3.866,-4,0;4.366,-3.5,0;-.134,-4,0;-.134,-3,0;-.634,-3.5,0;.5,-1,0;-.5,-1,0;1.866,-4,0;1.866,-3,0;2.866,-4,0;.866,-4,0;
Duplicates	CHEMBL104126_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104126_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104126_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104126_s0.sdf