CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110888_s0_p0 (11789)

Formula C₁₅H₂₅N₃

MW 247.38

InChIKey QDXLLGQCGFUDMI-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.2243

PSA 42.15

MR 77.8114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.99286

PM7_Total_Energy_ev -2739.1856

PM7_Electronic_Energy_ev -20671.96695

PM7_Dipole_Debye 0.99484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 305.92

PM7_COSMO_Volue_cubic_ang 335.68

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.233

PM7_Electronigativity_ev 4.233

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.0487410244683284

OPENEYE_Name (6~{R})-~{N}6,~{N}6-dipropyl-5,6,7,8-tetrahydroquinoline-2,6-diamine

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

Canonical_SMILES CCCN([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)/f/h16H2

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)/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:43cCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.6932,-3.1752,0;-2.5643,-1.9968,0;.049,-2.4104,0;-1.5798,-1.8212,0;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;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;.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;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates CHEMBL110888_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p0.sdf

Formula	C₁₅H₂₅N₃
MW	247.38
InChIKey	QDXLLGQCGFUDMI-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.2243
PSA	42.15
MR	77.8114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.99286
PM7_Total_Energy_ev	-2739.1856
PM7_Electronic_Energy_ev	-20671.96695
PM7_Dipole_Debye	0.99484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	305.92
PM7_COSMO_Volue_cubic_ang	335.68
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.233
PM7_Electronigativity_ev	4.233
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.0487410244683284
OPENEYE_Name	(6~{R})-~{N}6,~{N}6-dipropyl-5,6,7,8-tetrahydroquinoline-2,6-diamine
SMILES	c1cc(nc2c1CC(CC2)N(CCC)CCC)N
Canonical_SMILES	CCCN([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)/f/h16H2
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)/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:43cCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.6932,-3.1752,0;-2.5643,-1.9968,0;.049,-2.4104,0;-1.5798,-1.8212,0;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;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;.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;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	CHEMBL110888_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110888_s0_p0.sdf