CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105977_s0_p0 (6249)

Formula C₁₅H₂₄N₂

MW 232.37

InChIKey YEYNJASJMPEAEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.0609

PSA 16.13

MR 73.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.54021

PM7_Total_Energy_ev -2539.11692

PM7_Electronic_Energy_ev -19209.65491

PM7_Dipole_Debye 1.90761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 280.57

PM7_COSMO_Volue_cubic_ang 323.8

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.1223477338756536

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

SMILES c1cc2c(nc1)CCC(C2)N(CCC)CCC

Canonical_SMILES CCCN([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

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/t14-/m0/s1

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;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;-.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;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;

Duplicates CHEMBL105977_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p0.sdf

Formula	C₁₅H₂₄N₂
MW	232.37
InChIKey	YEYNJASJMPEAEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.0609
PSA	16.13
MR	73.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.54021
PM7_Total_Energy_ev	-2539.11692
PM7_Electronic_Energy_ev	-19209.65491
PM7_Dipole_Debye	1.90761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	280.57
PM7_COSMO_Volue_cubic_ang	323.8
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.1223477338756536
OPENEYE_Name	(6~{S})-~{N},~{N}-dipropyl-5,6,7,8-tetrahydroquinolin-6-amine
SMILES	c1cc2c(nc1)CCC(C2)N(CCC)CCC
Canonical_SMILES	CCCN([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
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/t14-/m0/s1
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;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;-.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;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;
Duplicates	CHEMBL105977_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105977_s0_p0.sdf