CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111361_p7 (12367)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey TUYQTLFSASJJSG-GUEXVBAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.1852

PSA 57.1

MR 48.6951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.82324

PM7_Total_Energy_ev -2064.32391

PM7_Electronic_Energy_ev -11478.87005

PM7_Dipole_Debye 16.1727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.517

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 210.64

PM7_COSMO_Volue_cubic_ang 213.44

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 11.517

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -7.66

PM7_Electronigativity_ev 7.66

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 7.606378014000518

OPENEYE_Name 2-(5-hydroxy-2-methoxy-phenyl)ethylammonium

SMILES c1cc(c(cc1O)CC[NH3+])OC

Canonical_SMILES COc1ccc(cc1CC[NH3+])O

InChI 1/C9H13NO2/c1-12-9-3-2-8(11)6-7(9)4-5-10/h2-3,6,11H,4-5,10H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-12-9-3-2-8(11)6-7(9)4-5-10/h2-3,6,11H,4-5,10H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,8,9,3,4,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;3.7187,2.5613,0;3.2213,3.4288,0;.433,-1.25,0;3.9037,3.2437,0;

Duplicates CHEMBL111361_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	TUYQTLFSASJJSG-GUEXVBAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.1852
PSA	57.1
MR	48.6951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.82324
PM7_Total_Energy_ev	-2064.32391
PM7_Electronic_Energy_ev	-11478.87005
PM7_Dipole_Debye	16.1727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.517
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	210.64
PM7_COSMO_Volue_cubic_ang	213.44
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	11.517
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-7.66
PM7_Electronigativity_ev	7.66
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	7.606378014000518
OPENEYE_Name	2-(5-hydroxy-2-methoxy-phenyl)ethylammonium
SMILES	c1cc(c(cc1O)CC[NH3+])OC
Canonical_SMILES	COc1ccc(cc1CC[NH3+])O
InChI	1/C9H13NO2/c1-12-9-3-2-8(11)6-7(9)4-5-10/h2-3,6,11H,4-5,10H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-12-9-3-2-8(11)6-7(9)4-5-10/h2-3,6,11H,4-5,10H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,8,9,3,4,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;3.7187,2.5613,0;3.2213,3.4288,0;.433,-1.25,0;3.9037,3.2437,0;
Duplicates	CHEMBL111361_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p7.sdf