CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108680 (9298)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey VMANHDLOMVZIQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.0646

PSA 49.77

MR 73.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.39383

PM7_Total_Energy_ev -3048.32765

PM7_Electronic_Energy_ev -20502.64631

PM7_Dipole_Debye 3.82662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 281.32

PM7_COSMO_Volue_cubic_ang 308.38

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.2096141007778938

OPENEYE_Name 1-[4-(4-hydroxy-3-methoxy-phenyl)-1-piperidyl]ethanone

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

Canonical_SMILES COc1cc(ccc1O)C1CCN(CC1)C(=O)C

InChI 1/C14H19NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-4,9,11,17H,5-8H2,1-2H3

InChI_3D 1S/C14H19NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-4,9,11,17H,5-8H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,8,9,10,11,3,7,12,4,5,6,15,16,17,18/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;s4s8s9;s7;;s7s10s11;d7;s5;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s17;/rC:1.6273,-.5954,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;1.9294,-2.304,0;.9406,-2.4849,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,3.5104,0;-.3857,-3.5989,0;0,2.0104,0;.866,3.5104,0;2.5748,-3.0679,0;.5991,-3.4247,0;1.7981,-.1255,0;2.7649,-1.2715,0;-.1939,-1.797,0;-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;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;3.0669,-2.9793,0;

Duplicates CHEMBL108680

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108680.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	VMANHDLOMVZIQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.0646
PSA	49.77
MR	73.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.39383
PM7_Total_Energy_ev	-3048.32765
PM7_Electronic_Energy_ev	-20502.64631
PM7_Dipole_Debye	3.82662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	281.32
PM7_COSMO_Volue_cubic_ang	308.38
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.2096141007778938
OPENEYE_Name	1-[4-(4-hydroxy-3-methoxy-phenyl)-1-piperidyl]ethanone
SMILES	c1cc(c(cc1C2CCN(CC2)C(=O)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)C1CCN(CC1)C(=O)C
InChI	1/C14H19NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-4,9,11,17H,5-8H2,1-2H3
InChI_3D	1S/C14H19NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-4,9,11,17H,5-8H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,8,9,10,11,3,7,12,4,5,6,15,16,17,18/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;s4s8s9;s7;;s7s10s11;d7;s5;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s17;/rC:1.6273,-.5954,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;1.9294,-2.304,0;.9406,-2.4849,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,3.5104,0;-.3857,-3.5989,0;0,2.0104,0;.866,3.5104,0;2.5748,-3.0679,0;.5991,-3.4247,0;1.7981,-.1255,0;2.7649,-1.2715,0;-.1939,-1.797,0;-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;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;3.0669,-2.9793,0;
Duplicates	CHEMBL108680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108680.sdf