CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105509_s0_p0 (5714)

Formula C₁₆H₂₆N₂O

MW 262.39

InChIKey CQPLSAHLVMGWEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 3.3

logP 3.0695

PSA 25.36

MR 79.899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.21848

PM7_Total_Energy_ev -2984.27418

PM7_Electronic_Energy_ev -22609.02266

PM7_Dipole_Debye 2.20824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 322.3

PM7_COSMO_Volue_cubic_ang 353.84

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.1702528732329616

OPENEYE_Name (6~{R})-2-methoxy-~{N},~{N}-dipropyl-5,6,7,8-tetrahydroquinolin-6-amine

SMILES c1cc(nc2c1CC(CC2)N(CCC)CCC)OC

Canonical_SMILES CCCN([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

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/t14-/m1/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;1.3375,-3.94,0;-3.5487,-2.1723,0;5.2168,.9922,0;.6932,-3.1752,0;-2.5643,-1.9968,0;.049,-2.4104,0;-1.5798,-1.8212,0;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;1.7199,-3.6178,0;.9551,-4.2621,0;1.6597,-4.3224,0;-3.4609,-2.6646,0;-3.6365,-1.6801,0;-4.041,-2.2601,0;4.9645,.5605,0;5.4691,1.4238,0;5.6485,.7399,0;.3109,-3.4973,0;1.0756,-2.8531,0;-2.652,-1.5045,0;-2.4765,-2.489,0;-.3334,-2.7326,0;.4314,-2.0883,0;-1.6676,-1.329,0;-1.492,-2.3134,0;

Duplicates CHEMBL105509_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p0.sdf

Formula	C₁₆H₂₆N₂O
MW	262.39
InChIKey	CQPLSAHLVMGWEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	3.3
logP	3.0695
PSA	25.36
MR	79.899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.21848
PM7_Total_Energy_ev	-2984.27418
PM7_Electronic_Energy_ev	-22609.02266
PM7_Dipole_Debye	2.20824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	322.3
PM7_COSMO_Volue_cubic_ang	353.84
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.1702528732329616
OPENEYE_Name	(6~{R})-2-methoxy-~{N},~{N}-dipropyl-5,6,7,8-tetrahydroquinolin-6-amine
SMILES	c1cc(nc2c1CC(CC2)N(CCC)CCC)OC
Canonical_SMILES	CCCN([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
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/t14-/m1/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;1.3375,-3.94,0;-3.5487,-2.1723,0;5.2168,.9922,0;.6932,-3.1752,0;-2.5643,-1.9968,0;.049,-2.4104,0;-1.5798,-1.8212,0;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;1.7199,-3.6178,0;.9551,-4.2621,0;1.6597,-4.3224,0;-3.4609,-2.6646,0;-3.6365,-1.6801,0;-4.041,-2.2601,0;4.9645,.5605,0;5.4691,1.4238,0;5.6485,.7399,0;.3109,-3.4973,0;1.0756,-2.8531,0;-2.652,-1.5045,0;-2.4765,-2.489,0;-.3334,-2.7326,0;.4314,-2.0883,0;-1.6676,-1.329,0;-1.492,-2.3134,0;
Duplicates	CHEMBL105509_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105509_s0_p0.sdf