CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110888_s0_p7 (11790)

Formula C₁₅H₂₆N₃

MW 248.39

InChIKey QDXLLGQCGFUDMI-WZKAHMKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 1.8072

PSA 43.35

MR 79.0691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.05258

PM7_Total_Energy_ev -2746.60464

PM7_Electronic_Energy_ev -21031.13331

PM7_Dipole_Debye 8.32905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.336

PM7_LUMO_Energy_ev -3.586

PM7_COSMO_Area_square_ang 308.36

PM7_COSMO_Volue_cubic_ang 340.16

PM7_Electron_Affinity_ev 3.586

PM7_Ionization_Energy_ev 11.336

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -7.461

PM7_Electronigativity_ev 7.461

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 7.182776903225807

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

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

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

InChI 1/C15H25N3/c1-3-9-18(10-4-2)13-6-7-14-12(11-13)5-8-15(16)17-14/h5,8,13H,3-4,6-7,9-11H2,1-2H3,(H2,16,17)/p+1/fC15H26N3/h18H,16H2/q+1

InChI_3D 1S/C15H25N3/c1-3-9-18(10-4-2)13-6-7-14-12(11-13)5-8-15(16)17-14/h5,8,13H,3-4,6-7,9-11H2,1-2H3,(H2,16,17)/p+1/t13-/m1/s1

AuxInfo 1/1/N:10,11,12,13,1,8,7,2,14,15,6,3,9,4,5,17,16,18/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s3;s4;s7;s6s8;;;s10;s11;s12;s13;s4d5;s5;s9s14s15;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;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;.0049,-2.9262,0;-2.476,-.9653,0;.345,-1.9858,0;-1.5357,-1.3054,0;2.6125,1.5125,0;4.3535,1.4968,0;-.5953,-1.6456,0;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;.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;4.3561,1.9968,0;4.7852,1.2445,0;-.7654,-2.1158,0;

Duplicates CHEMBL110888_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p7.sdf

Formula	C₁₅H₂₆N₃
MW	248.39
InChIKey	QDXLLGQCGFUDMI-WZKAHMKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	1.8072
PSA	43.35
MR	79.0691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.05258
PM7_Total_Energy_ev	-2746.60464
PM7_Electronic_Energy_ev	-21031.13331
PM7_Dipole_Debye	8.32905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.336
PM7_LUMO_Energy_ev	-3.586
PM7_COSMO_Area_square_ang	308.36
PM7_COSMO_Volue_cubic_ang	340.16
PM7_Electron_Affinity_ev	3.586
PM7_Ionization_Energy_ev	11.336
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-7.461
PM7_Electronigativity_ev	7.461
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	7.182776903225807
OPENEYE_Name	[(6~{R})-2-amino-5,6,7,8-tetrahydroquinolin-6-yl]-dipropyl-ammonium
SMILES	c1cc(nc2c1CC(CC2)[NH+](CCC)CCC)N
Canonical_SMILES	CCC[NH+]([C@@H]1CCc2c(C1)ccc(n2)N)CCC
InChI	1/C15H25N3/c1-3-9-18(10-4-2)13-6-7-14-12(11-13)5-8-15(16)17-14/h5,8,13H,3-4,6-7,9-11H2,1-2H3,(H2,16,17)/p+1/fC15H26N3/h18H,16H2/q+1
InChI_3D	1S/C15H25N3/c1-3-9-18(10-4-2)13-6-7-14-12(11-13)5-8-15(16)17-14/h5,8,13H,3-4,6-7,9-11H2,1-2H3,(H2,16,17)/p+1/t13-/m1/s1
AuxInfo	1/1/N:10,11,12,13,1,8,7,2,14,15,6,3,9,4,5,17,16,18/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s3;s4;s7;s6s8;;;s10;s11;s12;s13;s4d5;s5;s9s14s15;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;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;.0049,-2.9262,0;-2.476,-.9653,0;.345,-1.9858,0;-1.5357,-1.3054,0;2.6125,1.5125,0;4.3535,1.4968,0;-.5953,-1.6456,0;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;.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;4.3561,1.9968,0;4.7852,1.2445,0;-.7654,-2.1158,0;
Duplicates	CHEMBL110888_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p7.sdf