CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112154_p7 (13301)

Formula C₁₀H₁₇N₂O

MW 181.26

InChIKey JNHNPYQEYDUHFY-HKJJKMDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP -0.0867

PSA 26.56

MR 54.2697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.76028

PM7_Total_Energy_ev -2118.10801

PM7_Electronic_Energy_ev -12461.29311

PM7_Dipole_Debye 16.88327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -4.451

PM7_COSMO_Area_square_ang 239.65

PM7_COSMO_Volue_cubic_ang 243.13

PM7_Electron_Affinity_ev 4.451

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -8.178

PM7_Electronigativity_ev 8.178

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 8.972321438154012

OPENEYE_Name dimethyl-[2-[(6-methyl-3-pyridyl)oxy]ethyl]ammonium

SMILES c1cc(ncc1OCC[NH+](C)C)C

Canonical_SMILES C[NH+](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/p+1/fC10H17N2O/h12H/q+1

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/p+1

AuxInfo 1/1/N:6,7,8,2,1,9,10,3,5,4,11,12,13/E:(2,3)/F:m/E:m/rA:30nCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;3.3774,-3.3811,0;2.376,-4.3797,0;2.3789,-2.3797,0;2.3803,-1.3797,0;0,2.0104,0;2.3774,-3.3797,0;2.3818,-.3797,0;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;3.3781,-2.8811,0;3.3767,-3.8811,0;3.8774,-3.3819,0;1.876,-4.379,0;2.876,-4.3804,0;2.3752,-4.8797,0;2.8789,-2.3804,0;1.8789,-2.379,0;2.8803,-1.3804,0;1.8803,-1.379,0;1.8774,-3.379,0;

Duplicates CHEMBL112154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p7.sdf

Formula	C₁₀H₁₇N₂O
MW	181.26
InChIKey	JNHNPYQEYDUHFY-HKJJKMDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	-0.0867
PSA	26.56
MR	54.2697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.76028
PM7_Total_Energy_ev	-2118.10801
PM7_Electronic_Energy_ev	-12461.29311
PM7_Dipole_Debye	16.88327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-4.451
PM7_COSMO_Area_square_ang	239.65
PM7_COSMO_Volue_cubic_ang	243.13
PM7_Electron_Affinity_ev	4.451
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-8.178
PM7_Electronigativity_ev	8.178
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	8.972321438154012
OPENEYE_Name	dimethyl-[2-[(6-methyl-3-pyridyl)oxy]ethyl]ammonium
SMILES	c1cc(ncc1OCC[NH+](C)C)C
Canonical_SMILES	C[NH+](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/p+1/fC10H17N2O/h12H/q+1
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/p+1
AuxInfo	1/1/N:6,7,8,2,1,9,10,3,5,4,11,12,13/E:(2,3)/F:m/E:m/rA:30nCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;3.3774,-3.3811,0;2.376,-4.3797,0;2.3789,-2.3797,0;2.3803,-1.3797,0;0,2.0104,0;2.3774,-3.3797,0;2.3818,-.3797,0;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;3.3781,-2.8811,0;3.3767,-3.8811,0;3.8774,-3.3819,0;1.876,-4.379,0;2.876,-4.3804,0;2.3752,-4.8797,0;2.8789,-2.3804,0;1.8789,-2.379,0;2.8803,-1.3804,0;1.8803,-1.379,0;1.8774,-3.379,0;
Duplicates	CHEMBL112154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112154_p7.sdf