CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108679 (9297)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey ZQEWSZZZNVGEOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 1.7616

PSA 60.77

MR 69.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.01734

PM7_Total_Energy_ev -2898.80412

PM7_Electronic_Energy_ev -18596.79072

PM7_Dipole_Debye 4.42382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 262.01

PM7_COSMO_Volue_cubic_ang 286.37

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.398588426940376

OPENEYE_Name 1-[4-(3,4-dihydroxyphenyl)-1-piperidyl]ethanone

SMILES c1cc(c(cc1C2CCN(CC2)C(=O)C)O)O

Canonical_SMILES CC(=O)N1CCC(CC1)c1ccc(c(c1)O)O

InChI 1/C13H17NO3/c1-9(15)14-6-4-10(5-7-14)11-2-3-12(16)13(17)8-11/h2-3,8,10,16-17H,4-7H2,1H3

InChI_3D 1S/C13H17NO3/c1-9(15)14-6-4-10(5-7-14)11-2-3-12(16)13(17)8-11/h2-3,8,10,16-17H,4-7H2,1H3

AuxInfo 1/0/N:13,1,2,8,9,10,11,3,7,12,4,5,6,14,15,16,17/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;s4s8s9;s7;s7s10s11;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;/rC:2.1088,-1.1704,0;2.7542,-1.9343,0;.7802,-2.2864,0;1.1236,-1.3417,0;2.4109,-2.879,0;1.4222,-3.0599,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,3.5104,0;0,2.0104,0;.866,3.5104,0;3.0563,-3.6429,0;1.0806,-3.9997,0;2.2796,-.7005,0;3.2465,-1.8465,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.5484,-3.5543,0;1.4022,-4.3826,0;

Duplicates CHEMBL108679

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108679.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	ZQEWSZZZNVGEOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	1.7616
PSA	60.77
MR	69.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.01734
PM7_Total_Energy_ev	-2898.80412
PM7_Electronic_Energy_ev	-18596.79072
PM7_Dipole_Debye	4.42382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	262.01
PM7_COSMO_Volue_cubic_ang	286.37
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.398588426940376
OPENEYE_Name	1-[4-(3,4-dihydroxyphenyl)-1-piperidyl]ethanone
SMILES	c1cc(c(cc1C2CCN(CC2)C(=O)C)O)O
Canonical_SMILES	CC(=O)N1CCC(CC1)c1ccc(c(c1)O)O
InChI	1/C13H17NO3/c1-9(15)14-6-4-10(5-7-14)11-2-3-12(16)13(17)8-11/h2-3,8,10,16-17H,4-7H2,1H3
InChI_3D	1S/C13H17NO3/c1-9(15)14-6-4-10(5-7-14)11-2-3-12(16)13(17)8-11/h2-3,8,10,16-17H,4-7H2,1H3
AuxInfo	1/0/N:13,1,2,8,9,10,11,3,7,12,4,5,6,14,15,16,17/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;s4s8s9;s7;s7s10s11;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;/rC:2.1088,-1.1704,0;2.7542,-1.9343,0;.7802,-2.2864,0;1.1236,-1.3417,0;2.4109,-2.879,0;1.4222,-3.0599,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,3.5104,0;0,2.0104,0;.866,3.5104,0;3.0563,-3.6429,0;1.0806,-3.9997,0;2.2796,-.7005,0;3.2465,-1.8465,0;.2876,-2.372,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.5484,-3.5543,0;1.4022,-4.3826,0;
Duplicates	CHEMBL108679
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108679.sdf