CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112221_p7 (13382)

Formula C₈H₁₃N₂O

MW 153.2

InChIKey HKLZABNBARUZMN-PGHJYECINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP -0.3464

PSA 38.73

MR 44.4024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.0311

PM7_Total_Energy_ev -1818.01723

PM7_Electronic_Energy_ev -9540.85676

PM7_Dipole_Debye 16.96682

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.351

PM7_LUMO_Energy_ev -4.523

PM7_COSMO_Area_square_ang 204.53

PM7_COSMO_Volue_cubic_ang 199.9

PM7_Electron_Affinity_ev 4.523

PM7_Ionization_Energy_ev 12.351

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -8.437

PM7_Electronigativity_ev 8.437

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 9.09337876852325

OPENEYE_Name methyl-[2-(3-pyridyloxy)ethyl]ammonium

SMILES c1cc(cnc1)OCC[NH2+]C

Canonical_SMILES C[NH2+]CCOc1cccnc1

InChI 1/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3/p+1/fC8H13N2O/h9H/q+1

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

AuxInfo 1/1/N:6,1,2,3,7,8,4,5,10,9,11/F:m/rA:24nCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;d3s4;s6s7;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.727,-4.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;0,2.0104,0;1.7284,-3.0038,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.227,-4.0045,0;1.227,-4.003,0;1.7263,-4.5038,0;1.2299,-2.003,0;2.2299,-2.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;

Duplicates CHEMBL112221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p7.sdf

Formula	C₈H₁₃N₂O
MW	153.2
InChIKey	HKLZABNBARUZMN-PGHJYECINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	-0.3464
PSA	38.73
MR	44.4024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.0311
PM7_Total_Energy_ev	-1818.01723
PM7_Electronic_Energy_ev	-9540.85676
PM7_Dipole_Debye	16.96682
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.351
PM7_LUMO_Energy_ev	-4.523
PM7_COSMO_Area_square_ang	204.53
PM7_COSMO_Volue_cubic_ang	199.9
PM7_Electron_Affinity_ev	4.523
PM7_Ionization_Energy_ev	12.351
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-8.437
PM7_Electronigativity_ev	8.437
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	9.09337876852325
OPENEYE_Name	methyl-[2-(3-pyridyloxy)ethyl]ammonium
SMILES	c1cc(cnc1)OCC[NH2+]C
Canonical_SMILES	C[NH2+]CCOc1cccnc1
InChI	1/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3/p+1/fC8H13N2O/h9H/q+1
InChI_3D	1S/C8H12N2O/c1-9-5-6-11-8-3-2-4-10-7-8/h2-4,7,9H,5-6H2,1H3/p+1
AuxInfo	1/1/N:6,1,2,3,7,8,4,5,10,9,11/F:m/rA:24nCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;d3s4;s6s7;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.727,-4.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;0,2.0104,0;1.7284,-3.0038,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.227,-4.0045,0;1.227,-4.003,0;1.7263,-4.5038,0;1.2299,-2.003,0;2.2299,-2.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;
Duplicates	CHEMBL112221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112221_p7.sdf