CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105509_s0_p7 (5715)

Formula C₁₆H₂₇N₂O

MW 263.4

InChIKey CQPLSAHLVMGWEI-RMBLOLOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 3.3

logP 1.6524

PSA 26.56

MR 81.1567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.45226

PM7_Total_Energy_ev -2991.62273

PM7_Electronic_Energy_ev -22974.67827

PM7_Dipole_Debye 11.22023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.79

PM7_LUMO_Energy_ev -3.652

PM7_COSMO_Area_square_ang 324.28

PM7_COSMO_Volue_cubic_ang 357.83

PM7_Electron_Affinity_ev 3.652

PM7_Ionization_Energy_ev 11.79

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -7.721

PM7_Electronigativity_ev 7.721

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 7.32536753502089

OPENEYE_Name [(6~{R})-2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl]-dipropyl-ammonium

SMILES c1cc(nc2c1CC(CC2)[NH+](CCC)CCC)OC

Canonical_SMILES CCC[NH+]([C@@H]1CCc2c(C1)ccc(n2)OC)CCC

InChI 1/C16H26N2O/c1-4-10-18(11-5-2)14-7-8-15-13(12-14)6-9-16(17-15)19-3/h6,9,14H,4-5,7-8,10-12H2,1-3H3/p+1/fC16H27N2O/h18H/q+1

InChI_3D 1S/C16H26N2O/c1-4-10-18(11-5-2)14-7-8-15-13(12-14)6-9-16(17-15)19-3/h6,9,14H,4-5,7-8,10-12H2,1-3H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,1,8,7,2,15,16,6,3,9,4,5,17,18,19/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s3;s4;s7;s6s8;;;;s10;s11;s13;s14;s4d5;s9s15s16;s5s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-.3353,-3.8665,0;-3.4164,-.6251,0;5.2168,.9922,0;.0049,-2.9262,0;-2.476,-.9653,0;.345,-1.9858,0;-1.5357,-1.3054,0;2.6125,1.5125,0;-.5953,-1.6456,0;4.3535,1.4968,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;-.4925,.0863,0;-.8055,-3.6964,0;.1349,-4.0366,0;-.5054,-4.3367,0;-3.5865,-1.0953,0;-3.2463,-.1549,0;-3.8866,-.455,0;4.9645,.5605,0;5.4691,1.4238,0;5.6485,.7399,0;.475,-3.0963,0;-.4653,-2.7561,0;-2.3059,-.4951,0;-2.6461,-1.4354,0;.5151,-1.5156,0;.8152,-2.1559,0;-1.3656,-.8353,0;-1.7058,-1.7756,0;-.7654,-2.1158,0;

Duplicates CHEMBL105509_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p7.sdf

Formula	C₁₆H₂₇N₂O
MW	263.4
InChIKey	CQPLSAHLVMGWEI-RMBLOLOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	3.3
logP	1.6524
PSA	26.56
MR	81.1567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.45226
PM7_Total_Energy_ev	-2991.62273
PM7_Electronic_Energy_ev	-22974.67827
PM7_Dipole_Debye	11.22023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.79
PM7_LUMO_Energy_ev	-3.652
PM7_COSMO_Area_square_ang	324.28
PM7_COSMO_Volue_cubic_ang	357.83
PM7_Electron_Affinity_ev	3.652
PM7_Ionization_Energy_ev	11.79
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-7.721
PM7_Electronigativity_ev	7.721
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	7.32536753502089
OPENEYE_Name	[(6~{R})-2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl]-dipropyl-ammonium
SMILES	c1cc(nc2c1CC(CC2)[NH+](CCC)CCC)OC
Canonical_SMILES	CCC[NH+]([C@@H]1CCc2c(C1)ccc(n2)OC)CCC
InChI	1/C16H26N2O/c1-4-10-18(11-5-2)14-7-8-15-13(12-14)6-9-16(17-15)19-3/h6,9,14H,4-5,7-8,10-12H2,1-3H3/p+1/fC16H27N2O/h18H/q+1
InChI_3D	1S/C16H26N2O/c1-4-10-18(11-5-2)14-7-8-15-13(12-14)6-9-16(17-15)19-3/h6,9,14H,4-5,7-8,10-12H2,1-3H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,1,8,7,2,15,16,6,3,9,4,5,17,18,19/E:(1,2)(4,5)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s3;s4;s7;s6s8;;;;s10;s11;s13;s14;s4d5;s9s15s16;s5s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-.3353,-3.8665,0;-3.4164,-.6251,0;5.2168,.9922,0;.0049,-2.9262,0;-2.476,-.9653,0;.345,-1.9858,0;-1.5357,-1.3054,0;2.6125,1.5125,0;-.5953,-1.6456,0;4.3535,1.4968,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;-.4925,.0863,0;-.8055,-3.6964,0;.1349,-4.0366,0;-.5054,-4.3367,0;-3.5865,-1.0953,0;-3.2463,-.1549,0;-3.8866,-.455,0;4.9645,.5605,0;5.4691,1.4238,0;5.6485,.7399,0;.475,-3.0963,0;-.4653,-2.7561,0;-2.3059,-.4951,0;-2.6461,-1.4354,0;.5151,-1.5156,0;.8152,-2.1559,0;-1.3656,-.8353,0;-1.7058,-1.7756,0;-.7654,-2.1158,0;
Duplicates	CHEMBL105509_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p7.sdf