CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111361_p0 (12366)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey TUYQTLFSASJJSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.6023

PSA 55.48

MR 47.4374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.67793

PM7_Total_Energy_ev -2057.26871

PM7_Electronic_Energy_ev -11199.1998

PM7_Dipole_Debye 1.26853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 208.29

PM7_COSMO_Volue_cubic_ang 211.53

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.217359944555857

OPENEYE_Name 3-(2-aminoethyl)-4-methoxy-phenol

SMILES c1cc(c(cc1O)CCN)OC

Canonical_SMILES COc1ccc(cc1CCN)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

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

AuxInfo 1/0/N:7,1,2,8,9,3,4,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;3.9023,2.7438,0;.433,-1.25,0;

Duplicates CHEMBL111361_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	TUYQTLFSASJJSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.6023
PSA	55.48
MR	47.4374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.67793
PM7_Total_Energy_ev	-2057.26871
PM7_Electronic_Energy_ev	-11199.1998
PM7_Dipole_Debye	1.26853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	208.29
PM7_COSMO_Volue_cubic_ang	211.53
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.217359944555857
OPENEYE_Name	3-(2-aminoethyl)-4-methoxy-phenol
SMILES	c1cc(c(cc1O)CCN)OC
Canonical_SMILES	COc1ccc(cc1CCN)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
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
AuxInfo	1/0/N:7,1,2,8,9,3,4,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;3.9023,2.7438,0;.433,-1.25,0;
Duplicates	CHEMBL111361_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111361_p0.sdf