CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112154_p0 (13300)

Formula C₁₀H₁₆N₂O

MW 180.25

InChIKey JNHNPYQEYDUHFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.3304

PSA 25.36

MR 53.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.24798

PM7_Total_Energy_ev -2111.28886

PM7_Electronic_Energy_ev -12189.43739

PM7_Dipole_Debye 2.91295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 237.43

PM7_COSMO_Volue_cubic_ang 238.73

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.3866848341232227

OPENEYE_Name ~{N},~{N}-dimethyl-2-[(6-methyl-3-pyridyl)oxy]ethanamine

SMILES c1cc(ncc1OCCN(C)C)C

Canonical_SMILES CN(CCOc1ccc(nc1)C)C

InChI 1/C10H16N2O/c1-9-4-5-10(8-11-9)13-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3

InChI_3D 1S/C10H16N2O/c1-9-4-5-10(8-11-9)13-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3

AuxInfo 1/0/N:6,7,8,2,1,9,10,3,5,4,11,12,13/E:(2,3)/rA:29nCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;;;s9;s3d5;s7s8s9;s4s10;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.3345,2.4925,0;5.1983,.9912,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;4.333,1.4925,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.8345,2.4932,0;4.8345,2.4917,0;4.3352,2.9925,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;

Duplicates CHEMBL112154_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p0.sdf

Formula	C₁₀H₁₆N₂O
MW	180.25
InChIKey	JNHNPYQEYDUHFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.3304
PSA	25.36
MR	53.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.24798
PM7_Total_Energy_ev	-2111.28886
PM7_Electronic_Energy_ev	-12189.43739
PM7_Dipole_Debye	2.91295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	237.43
PM7_COSMO_Volue_cubic_ang	238.73
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.3866848341232227
OPENEYE_Name	~{N},~{N}-dimethyl-2-[(6-methyl-3-pyridyl)oxy]ethanamine
SMILES	c1cc(ncc1OCCN(C)C)C
Canonical_SMILES	CN(CCOc1ccc(nc1)C)C
InChI	1/C10H16N2O/c1-9-4-5-10(8-11-9)13-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3
InChI_3D	1S/C10H16N2O/c1-9-4-5-10(8-11-9)13-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3
AuxInfo	1/0/N:6,7,8,2,1,9,10,3,5,4,11,12,13/E:(2,3)/rA:29nCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;;;s9;s3d5;s7s8s9;s4s10;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.3345,2.4925,0;5.1983,.9912,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;4.333,1.4925,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.8345,2.4932,0;4.8345,2.4917,0;4.3352,2.9925,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;
Duplicates	CHEMBL112154_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p0.sdf