CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6369_p7 (2774)

Formula C₁₅H₂₅N₂O₂

MW 265.37

InChIKey IFGFYNRAHYENJQ-CQXHOUFHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.88

PSA 41.82

MR 82.8617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.93851

PM7_Total_Energy_ev -3138.52527

PM7_Electronic_Energy_ev -24488.62112

PM7_Dipole_Debye 9.47491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.054

PM7_LUMO_Energy_ev -3.435

PM7_COSMO_Area_square_ang 286.85

PM7_COSMO_Volue_cubic_ang 336.58

PM7_Electron_Affinity_ev 3.435

PM7_Ionization_Energy_ev 13.054

PM7_Energy_Gap_ev 9.619

PM7_Global_Hardness_ev 4.8095

PM7_Global_Softness_ev 0.20792182139515542

PM7_Chemical_Potential_ev -8.2445

PM7_Electronigativity_ev 8.2445

PM7_Back_Donation_Energy_ev -1.202375

PM7_Electrophilicity_ev 7.066408176525626

OPENEYE_Name 1-[[(1~{R},5~{R},9~{a}~{R})-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium-1-yl]methyl]piperidine-2,6-dione

SMILES C1(=O)CCCC(=O)N1CC2CCC[NH+]3C2CCCC3

Canonical_SMILES O=C1CCCC(=O)N1C[C@H]1CCC[N@@H+]2[C@@H]1CCCC2

InChI 1/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/p+1/fC15H25N2O2/h16H/q+1

InChI_3D 1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/p+1/t12-,13-/m1/s1

AuxInfo 1/1/N:6,7,5,8,9,10,3,4,11,12,15,13,14,1,2,17,16,18,19/E:(7,8)(14,15)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s6;;s8;s6;s7;s8;s9;s10s13;s13;s1s2s15;s11s12s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s17;/rC:5.3771,2.415,0;4.0542,3.5376,0;6.0275,3.1814,0;4.7047,4.304,0;5.688,4.122,0;;-.0051,-1.0055,0;3.4717,-1.026,0;3.4775,-.0189,0;.8685,.5011,0;.8584,-1.5098,0;2.5959,-1.5215,0;2.6077,.4925,0;1.7375,-.0088,0;3.7401,1.8268,0;4.3871,2.5892,0;1.7315,-1.0158,0;5.7166,1.4744,0;3.0709,3.7197,0;6.4614,3.4298,0;6.3471,2.7969,0;4.2733,4.5569,0;4.8792,4.7726,0;5.6913,4.622,0;6.1808,4.2065,0;-.4927,-.0851,0;-.1701,.4702,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;3.6519,.4497,0;3.9693,-.1089,0;.5481,.8849,0;1.1917,.8826,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.2876,.8766,0;2.1696,-.2603,0;3.3588,2.1503,0;4.1213,1.5032,0;1.3003,-.7626,0;

Duplicates ChEBI6369_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6369_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6369_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6369_p7.sdf

Formula	C₁₅H₂₅N₂O₂
MW	265.37
InChIKey	IFGFYNRAHYENJQ-CQXHOUFHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.88
PSA	41.82
MR	82.8617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.93851
PM7_Total_Energy_ev	-3138.52527
PM7_Electronic_Energy_ev	-24488.62112
PM7_Dipole_Debye	9.47491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.054
PM7_LUMO_Energy_ev	-3.435
PM7_COSMO_Area_square_ang	286.85
PM7_COSMO_Volue_cubic_ang	336.58
PM7_Electron_Affinity_ev	3.435
PM7_Ionization_Energy_ev	13.054
PM7_Energy_Gap_ev	9.619
PM7_Global_Hardness_ev	4.8095
PM7_Global_Softness_ev	0.20792182139515542
PM7_Chemical_Potential_ev	-8.2445
PM7_Electronigativity_ev	8.2445
PM7_Back_Donation_Energy_ev	-1.202375
PM7_Electrophilicity_ev	7.066408176525626
OPENEYE_Name	1-[[(1~{R},5~{R},9~{a}~{R})-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium-1-yl]methyl]piperidine-2,6-dione
SMILES	C1(=O)CCCC(=O)N1CC2CCC[NH+]3C2CCCC3
Canonical_SMILES	O=C1CCCC(=O)N1C[C@H]1CCC[N@@H+]2[C@@H]1CCCC2
InChI	1/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/p+1/fC15H25N2O2/h16H/q+1
InChI_3D	1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/p+1/t12-,13-/m1/s1
AuxInfo	1/1/N:6,7,5,8,9,10,3,4,11,12,15,13,14,1,2,17,16,18,19/E:(7,8)(14,15)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s6;;s8;s6;s7;s8;s9;s10s13;s13;s1s2s15;s11s12s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s17;/rC:5.3771,2.415,0;4.0542,3.5376,0;6.0275,3.1814,0;4.7047,4.304,0;5.688,4.122,0;;-.0051,-1.0055,0;3.4717,-1.026,0;3.4775,-.0189,0;.8685,.5011,0;.8584,-1.5098,0;2.5959,-1.5215,0;2.6077,.4925,0;1.7375,-.0088,0;3.7401,1.8268,0;4.3871,2.5892,0;1.7315,-1.0158,0;5.7166,1.4744,0;3.0709,3.7197,0;6.4614,3.4298,0;6.3471,2.7969,0;4.2733,4.5569,0;4.8792,4.7726,0;5.6913,4.622,0;6.1808,4.2065,0;-.4927,-.0851,0;-.1701,.4702,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;3.6519,.4497,0;3.9693,-.1089,0;.5481,.8849,0;1.1917,.8826,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.2876,.8766,0;2.1696,-.2603,0;3.3588,2.1503,0;4.1213,1.5032,0;1.3003,-.7626,0;
Duplicates	ChEBI6369_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6369_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6369_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6369_p7.sdf