CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8109_p7 (3637)

Formula C₁₆H₃₂N₂

MW 252.44

InChIKey HLJWSLBSLJLQBA-SHFCABRNNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.0189

PSA 33.22

MR 88.0428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.09671

PM7_Total_Energy_ev -2756.21238

PM7_Electronic_Energy_ev -23394.39629

PM7_Dipole_Debye 6.91682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.056

PM7_LUMO_Energy_ev -5.781

PM7_COSMO_Area_square_ang 303.03

PM7_COSMO_Volue_cubic_ang 357.62

PM7_Electron_Affinity_ev 5.781

PM7_Ionization_Energy_ev 17.056

PM7_Energy_Gap_ev 11.275

PM7_Global_Hardness_ev 5.6375

PM7_Global_Softness_ev 0.17738359201773837

PM7_Chemical_Potential_ev -11.4185

PM7_Electronigativity_ev 11.4185

PM7_Back_Donation_Energy_ev -1.409375

PM7_Electrophilicity_ev 11.563826363636364

OPENEYE_Name (4~{a}~{R},5~{S},7~{R},8~{a}~{R})-7-methyl-5-[[(2~{S})-piperidin-1-ium-2-yl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinolin-1-ium

SMILES C1CC[NH2+]C(C1)CC2CC(CC3C2CCC[NH2+]3)C

Canonical_SMILES C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@@H]2[C@@H](C1)[NH2+]CCC2

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/p+2/fC16H32N2/h17-18H/q+2

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/p+2/t12-,13+,14+,15-,16-/m1/s1

AuxInfo 1/1/N:15,1,2,3,5,4,9,8,6,7,16,11,12,14,10,13,18,17/F:m/rA:50cCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:-.5014,-4.6837,0;-1.3642,-5.1894,0;3.4805,-.0073,0;2.6039,-.5053,0;-.5022,-3.6837,0;;.8707,1.5185,0;3.4848,1.0014,0;-2.2365,-4.69,0;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;-2.2461,-3.6849,0;-.0092,-4.5956,0;-.3282,-5.1527,0;-1.0406,-5.5706,0;-1.6838,-5.5739,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;-.3324,-3.2134,0;-.0096,-3.7696,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;-2.4049,-5.1608,0;-2.7296,-4.6069,0;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;.1317,-2.1625,0;-.6355,-1.521,0;2.2918,1.8961,0;-2.738,-3.7745,0;2.9355,1.8942,0;-2.4179,-3.2153,0;

Duplicates ChEBI8109_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p7.sdf

Formula	C₁₆H₃₂N₂
MW	252.44
InChIKey	HLJWSLBSLJLQBA-SHFCABRNNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.0189
PSA	33.22
MR	88.0428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.09671
PM7_Total_Energy_ev	-2756.21238
PM7_Electronic_Energy_ev	-23394.39629
PM7_Dipole_Debye	6.91682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.056
PM7_LUMO_Energy_ev	-5.781
PM7_COSMO_Area_square_ang	303.03
PM7_COSMO_Volue_cubic_ang	357.62
PM7_Electron_Affinity_ev	5.781
PM7_Ionization_Energy_ev	17.056
PM7_Energy_Gap_ev	11.275
PM7_Global_Hardness_ev	5.6375
PM7_Global_Softness_ev	0.17738359201773837
PM7_Chemical_Potential_ev	-11.4185
PM7_Electronigativity_ev	11.4185
PM7_Back_Donation_Energy_ev	-1.409375
PM7_Electrophilicity_ev	11.563826363636364
OPENEYE_Name	(4~{a}~{R},5~{S},7~{R},8~{a}~{R})-7-methyl-5-[[(2~{S})-piperidin-1-ium-2-yl]methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinolin-1-ium
SMILES	C1CC[NH2+]C(C1)CC2CC(CC3C2CCC[NH2+]3)C
Canonical_SMILES	C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@@H]2[C@@H](C1)[NH2+]CCC2
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/p+2/fC16H32N2/h17-18H/q+2
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/p+2/t12-,13+,14+,15-,16-/m1/s1
AuxInfo	1/1/N:15,1,2,3,5,4,9,8,6,7,16,11,12,14,10,13,18,17/F:m/rA:50cCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:-.5014,-4.6837,0;-1.3642,-5.1894,0;3.4805,-.0073,0;2.6039,-.5053,0;-.5022,-3.6837,0;;.8707,1.5185,0;3.4848,1.0014,0;-2.2365,-4.69,0;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;-2.2461,-3.6849,0;-.0092,-4.5956,0;-.3282,-5.1527,0;-1.0406,-5.5706,0;-1.6838,-5.5739,0;3.9733,.077,0;3.6487,-.4782,0;2.923,-.8903,0;2.2806,-.8867,0;-.3324,-3.2134,0;-.0096,-3.7696,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;-2.4049,-5.1608,0;-2.7296,-4.6069,0;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;.1317,-2.1625,0;-.6355,-1.521,0;2.2918,1.8961,0;-2.738,-3.7745,0;2.9355,1.8942,0;-2.4179,-3.2153,0;
Duplicates	ChEBI8109_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8109_p7.sdf