CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105977_s0_p7 (6250)

Formula C₁₅H₂₅N₂

MW 233.38

InChIKey YEYNJASJMPEAEX-PLPMLCOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 1.6438

PSA 17.33

MR 74.6647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.57062

PM7_Total_Energy_ev -2546.62627

PM7_Electronic_Energy_ev -19540.60436

PM7_Dipole_Debye 8.70477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.603

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 282.28

PM7_COSMO_Volue_cubic_ang 326.08

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 12.603

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -8.1155

PM7_Electronigativity_ev 8.1155

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 7.338310891364903

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

SMILES c1cc2c(nc1)CCC(C2)[NH+](CCC)CCC

Canonical_SMILES CCC[NH+]([C@H]1CCc2c(C1)cccn2)CCC

InChI 1/C15H24N2/c1-3-10-17(11-4-2)14-7-8-15-13(12-14)6-5-9-16-15/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/p+1/fC15H25N2/h17H/q+1

InChI_3D 1S/C15H24N2/c1-3-10-17(11-4-2)14-7-8-15-13(12-14)6-5-9-16-15/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,8,7,3,14,15,6,4,9,5,16,17/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;s5;s7;s6s8;;;s10;s11;s12;s13;d3s5;s9s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-.3353,-3.8665,0;-3.4164,-.6251,0;.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;3.9121,-.2597,0;2.6011,-1.0053,0;3.9191,1.2491,0;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;.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 CHEMBL105977_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p7.sdf

Formula	C₁₅H₂₅N₂
MW	233.38
InChIKey	YEYNJASJMPEAEX-PLPMLCOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	1.6438
PSA	17.33
MR	74.6647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.57062
PM7_Total_Energy_ev	-2546.62627
PM7_Electronic_Energy_ev	-19540.60436
PM7_Dipole_Debye	8.70477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.603
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	282.28
PM7_COSMO_Volue_cubic_ang	326.08
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	12.603
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-8.1155
PM7_Electronigativity_ev	8.1155
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	7.338310891364903
OPENEYE_Name	dipropyl-[(6~{S})-5,6,7,8-tetrahydroquinolin-6-yl]ammonium
SMILES	c1cc2c(nc1)CCC(C2)[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+]([C@H]1CCc2c(C1)cccn2)CCC
InChI	1/C15H24N2/c1-3-10-17(11-4-2)14-7-8-15-13(12-14)6-5-9-16-15/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/p+1/fC15H25N2/h17H/q+1
InChI_3D	1S/C15H24N2/c1-3-10-17(11-4-2)14-7-8-15-13(12-14)6-5-9-16-15/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,8,7,3,14,15,6,4,9,5,16,17/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;s5;s7;s6s8;;;s10;s11;s12;s13;d3s5;s9s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-.3353,-3.8665,0;-3.4164,-.6251,0;.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;3.9121,-.2597,0;2.6011,-1.0053,0;3.9191,1.2491,0;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;.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	CHEMBL105977_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p7.sdf