CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109076_p7 (9729)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey FHZAJALXLGGOEP-QEPAAVTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.3621

PSA 33.9

MR 69.6177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.6066

PM7_Total_Energy_ev -2636.78944

PM7_Electronic_Energy_ev -17672.41776

PM7_Dipole_Debye 16.8941

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.043

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 263.65

PM7_COSMO_Volue_cubic_ang 287.63

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 11.043

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -7.4765

PM7_Electronigativity_ev 7.4765

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 7.836541742604795

OPENEYE_Name 2-methoxy-4-(1-methylpiperidin-1-ium-4-yl)phenol

SMILES c1cc(c(cc1C2CC[NH+](CC2)C)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@@H]1CC[N@H+](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/p+1/fC13H20NO2/h14H/q+1

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/p+1

AuxInfo 1/1/N:12,13,1,2,7,8,9,10,3,11,4,5,6,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s14;/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;;-1.1275,3.3488,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;3.0669,-2.9793,0;.3221,2.3928,0;

Duplicates CHEMBL109076_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	FHZAJALXLGGOEP-QEPAAVTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.3621
PSA	33.9
MR	69.6177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.6066
PM7_Total_Energy_ev	-2636.78944
PM7_Electronic_Energy_ev	-17672.41776
PM7_Dipole_Debye	16.8941
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.043
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	263.65
PM7_COSMO_Volue_cubic_ang	287.63
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	11.043
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-7.4765
PM7_Electronigativity_ev	7.4765
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	7.836541742604795
OPENEYE_Name	2-methoxy-4-(1-methylpiperidin-1-ium-4-yl)phenol
SMILES	c1cc(c(cc1C2CC[NH+](CC2)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@@H]1CC[N@H+](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/p+1/fC13H20NO2/h14H/q+1
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/p+1
AuxInfo	1/1/N:12,13,1,2,7,8,9,10,3,11,4,5,6,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s14;/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;;-1.1275,3.3488,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;3.0669,-2.9793,0;.3221,2.3928,0;
Duplicates	CHEMBL109076_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109076_p7.sdf