CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112221_p0 (13381)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey HKLZABNBARUZMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.0707

PSA 34.15

MR 43.1447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.61533

PM7_Total_Energy_ev -1811.35507

PM7_Electronic_Energy_ev -9298.00202

PM7_Dipole_Debye 3.50756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 200.89

PM7_COSMO_Volue_cubic_ang 194.95

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.5692139141386487

OPENEYE_Name ~{N}-methyl-2-(3-pyridyloxy)ethanamine

SMILES c1cc(cnc1)OCCNC

Canonical_SMILES CNCCOc1cccnc1

InChI 1/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3

InChI_3D 1S/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3

AuxInfo 1/0/N:6,1,2,3,7,8,4,5,10,9,11/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;d3s4;s6s7;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3345,2.4925,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;4.333,1.4925,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8345,2.4917,0;3.8345,2.4932,0;4.3352,2.9925,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;4.7657,1.2418,0;

Duplicates CHEMBL112221_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p0.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	HKLZABNBARUZMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.0707
PSA	34.15
MR	43.1447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.61533
PM7_Total_Energy_ev	-1811.35507
PM7_Electronic_Energy_ev	-9298.00202
PM7_Dipole_Debye	3.50756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	200.89
PM7_COSMO_Volue_cubic_ang	194.95
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.5692139141386487
OPENEYE_Name	~{N}-methyl-2-(3-pyridyloxy)ethanamine
SMILES	c1cc(cnc1)OCCNC
Canonical_SMILES	CNCCOc1cccnc1
InChI	1/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3
InChI_3D	1S/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3
AuxInfo	1/0/N:6,1,2,3,7,8,4,5,10,9,11/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;d3s4;s6s7;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3345,2.4925,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;4.333,1.4925,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.8345,2.4917,0;3.8345,2.4932,0;4.3352,2.9925,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;4.7657,1.2418,0;
Duplicates	CHEMBL112221_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p0.sdf