CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109076_p0 (9728)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey FHZAJALXLGGOEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.1479

PSA 32.7

MR 68.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.84143

PM7_Total_Energy_ev -2629.55853

PM7_Electronic_Energy_ev -17339.34733

PM7_Dipole_Debye 2.84353

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 260.92

PM7_COSMO_Volue_cubic_ang 282.89

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.195

PM7_Electronigativity_ev 4.195

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.04011418965917

OPENEYE_Name 2-methoxy-4-(1-methyl-4-piperidyl)phenol

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

Canonical_SMILES COc1cc(ccc1O)C1CCN(CC1)C

InChI 1/C13H19NO2/c1-14-7-5-10(6-8-14)11-3-4-12(15)13(9-11)16-2/h3-4,9-10,15H,5-8H2,1-2H3

InChI_3D 1S/C13H19NO2/c1-14-7-5-10(6-8-14)11-3-4-12(15)13(9-11)16-2/h3-4,9-10,15H,5-8H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,7,8,9,10,3,11,4,5,6,14,15,16/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4s7s8;;;s9s10s12;s5;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/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;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;-.3857,-3.5989,0;0,2.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;3.0669,-2.9793,0;

Duplicates CHEMBL109076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	FHZAJALXLGGOEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.1479
PSA	32.7
MR	68.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.84143
PM7_Total_Energy_ev	-2629.55853
PM7_Electronic_Energy_ev	-17339.34733
PM7_Dipole_Debye	2.84353
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	260.92
PM7_COSMO_Volue_cubic_ang	282.89
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.195
PM7_Electronigativity_ev	4.195
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.04011418965917
OPENEYE_Name	2-methoxy-4-(1-methyl-4-piperidyl)phenol
SMILES	c1cc(c(cc1C2CCN(CC2)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)C1CCN(CC1)C
InChI	1/C13H19NO2/c1-14-7-5-10(6-8-14)11-3-4-12(15)13(9-11)16-2/h3-4,9-10,15H,5-8H2,1-2H3
InChI_3D	1S/C13H19NO2/c1-14-7-5-10(6-8-14)11-3-4-12(15)13(9-11)16-2/h3-4,9-10,15H,5-8H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,7,8,9,10,3,11,4,5,6,14,15,16/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4s7s8;;;s9s10s12;s5;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;/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;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;-.3857,-3.5989,0;0,2.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;3.0669,-2.9793,0;
Duplicates	CHEMBL109076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p0.sdf