CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8109_p0 (3636)

Formula C₁₆H₃₀N₂

MW 250.43

InChIKey HLJWSLBSLJLQBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.5905

PSA 24.06

MR 86.1174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.81693

PM7_Total_Energy_ev -2744.05045

PM7_Electronic_Energy_ev -22756.61526

PM7_Dipole_Debye 3.59314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev 3.204

PM7_COSMO_Area_square_ang 297.51

PM7_COSMO_Volue_cubic_ang 350.22

PM7_Electron_Affinity_ev -3.204

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 12.086

PM7_Global_Hardness_ev 6.043

PM7_Global_Softness_ev 0.16548072149594573

PM7_Chemical_Potential_ev -2.839

PM7_Electronigativity_ev 2.839

PM7_Back_Donation_Energy_ev -1.51075

PM7_Electrophilicity_ev 0.6668807711401622

OPENEYE_Name (4~{a}~{R},5~{S},7~{R},8~{a}~{R})-7-methyl-5-[[(2~{S})-2-piperidyl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinoline

SMILES C1CCNC(C1)CC2CC(CC3C2CCCN3)C

Canonical_SMILES C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@@H]2[C@@H](C1)NCCC2

InChI 1/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3

InChI_3D 1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15-,16-/m1/s1

AuxInfo 1/0/N:15,1,2,3,5,4,9,8,6,7,16,11,12,14,10,13,18,17/rA:48cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;;s3;s2;s4;s6s7;s6s10;s7s10;s5;s11;s12s14;s8s13;s9s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-2.2455,-4.6849,0;-1.382,-5.1894,0;3.4805,-.0073,0;2.6039,-.5053,0;-2.2462,-3.6849,0;;.8707,1.5185,0;3.4848,1.0014,0;-.5104,-4.6888,0;1.7371,0,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;-1.3745,-3.1843,0;-.605,2.651,0;-.2519,-1.8418,0;2.6125,1.5125,0;-.5022,-3.6836,0;-2.7378,-4.5975,0;-2.418,-5.1542,0;-1.705,-5.5711,0;-1.0619,-5.5735,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;-2.4166,-3.2148,0;-2.7386,-3.7716,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;-.3414,-5.1593,0;-.0175,-4.605,0;1.3047,.2511,0;-.4922,.9211,0;1.1923,-.8822,0;2.174,.7581,0;-1.6958,-2.8011,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;-.6355,-1.521,0;.1317,-2.1625,0;2.614,2.0125,0;-.0686,-3.4346,0;

Duplicates ChEBI8109_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p0.sdf

Formula	C₁₆H₃₀N₂
MW	250.43
InChIKey	HLJWSLBSLJLQBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.5905
PSA	24.06
MR	86.1174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.81693
PM7_Total_Energy_ev	-2744.05045
PM7_Electronic_Energy_ev	-22756.61526
PM7_Dipole_Debye	3.59314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	3.204
PM7_COSMO_Area_square_ang	297.51
PM7_COSMO_Volue_cubic_ang	350.22
PM7_Electron_Affinity_ev	-3.204
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	12.086
PM7_Global_Hardness_ev	6.043
PM7_Global_Softness_ev	0.16548072149594573
PM7_Chemical_Potential_ev	-2.839
PM7_Electronigativity_ev	2.839
PM7_Back_Donation_Energy_ev	-1.51075
PM7_Electrophilicity_ev	0.6668807711401622
OPENEYE_Name	(4~{a}~{R},5~{S},7~{R},8~{a}~{R})-7-methyl-5-[[(2~{S})-2-piperidyl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinoline
SMILES	C1CCNC(C1)CC2CC(CC3C2CCCN3)C
Canonical_SMILES	C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@@H]2[C@@H](C1)NCCC2
InChI	1/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3
InChI_3D	1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15-,16-/m1/s1
AuxInfo	1/0/N:15,1,2,3,5,4,9,8,6,7,16,11,12,14,10,13,18,17/rA:48cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;;s3;s2;s4;s6s7;s6s10;s7s10;s5;s11;s12s14;s8s13;s9s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-2.2455,-4.6849,0;-1.382,-5.1894,0;3.4805,-.0073,0;2.6039,-.5053,0;-2.2462,-3.6849,0;;.8707,1.5185,0;3.4848,1.0014,0;-.5104,-4.6888,0;1.7371,0,0;0,1.0089,0;.8707,-.4993,0;1.7414,1.0089,0;-1.3745,-3.1843,0;-.605,2.651,0;-.2519,-1.8418,0;2.6125,1.5125,0;-.5022,-3.6836,0;-2.7378,-4.5975,0;-2.418,-5.1542,0;-1.705,-5.5711,0;-1.0619,-5.5735,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;-2.4166,-3.2148,0;-2.7386,-3.7716,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;-.3414,-5.1593,0;-.0175,-4.605,0;1.3047,.2511,0;-.4922,.9211,0;1.1923,-.8822,0;2.174,.7581,0;-1.6958,-2.8011,0;-.1359,2.8238,0;-.7779,3.1202,0;-1.0742,2.4781,0;-.6355,-1.521,0;.1317,-2.1625,0;2.614,2.0125,0;-.0686,-3.4346,0;
Duplicates	ChEBI8109_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p0.sdf