CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI75_p7 (90)

Formula C₁₃H₂₆N₂O

MW 226.36

InChIKey JFMCQBGTUJUOAB-XXAVRMOGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.7059

PSA 50.29

MR 75.9358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.5584

PM7_Total_Energy_ev -2601.43661

PM7_Electronic_Energy_ev -18720.30655

PM7_Dipole_Debye 7.95119

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.984

PM7_LUMO_Energy_ev -6.075

PM7_COSMO_Area_square_ang 281.41

PM7_COSMO_Volue_cubic_ang 308.83

PM7_Electron_Affinity_ev 6.075

PM7_Ionization_Energy_ev 16.984

PM7_Energy_Gap_ev 10.909

PM7_Global_Hardness_ev 5.4545

PM7_Global_Softness_ev 0.1833348611238427

PM7_Chemical_Potential_ev -11.5295

PM7_Electronigativity_ev 11.5295

PM7_Back_Donation_Energy_ev -1.363625

PM7_Electrophilicity_ev 12.185293817031809

OPENEYE_Name 1,3-bis[(2~{R})-piperidin-1-ium-2-yl]propan-2-one

SMILES C(=O)(CC1CCCC[NH2+]1)CC2CCCC[NH2+]2

Canonical_SMILES O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1

InChI 1/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/fC13H26N2O/h14-15H/q+2

InChI_3D 1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,12,13,10,11,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:42cCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s1s10;s1s11;s8s10;s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s14;s15;/rC:1.8182,4.0831,0;;-.8088,7.6993,0;-.8675,.4975,0;.0558,8.2018,0;.8675,.4975,0;-.8117,6.6993,0;-.8675,1.5027,0;.9263,7.6992,0;.8675,1.5027,0;.0588,6.1967,0;1.4725,3.1448,0;1.1784,4.8517,0;0,2.0104,0;.9323,6.6941,0;2.8037,4.2529,0;.321,-.3833,0;-.321,-.3833,0;-1.3013,7.613,0;-.9802,8.169,0;-1.0376,.0273,0;-1.36,.5838,0;-.2663,8.5842,0;.3768,8.5852,0;1.36,.5838,0;1.0376,.0273,0;-.9831,6.2296,0;-1.3039,6.7871,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0964,8.1694,0;1.4191,7.6144,0;1.3597,1.4149,0;-.2633,5.8143,0;1.9417,2.9719,0;1.0033,3.3177,0;.7942,4.5318,0;1.5627,5.1716,0;-.3221,2.3928,0;1.4245,6.7819,0;.3221,2.3928,0;1.1024,6.2239,0;

Duplicates ChEBI75_p7;ChEBI2702_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p7.sdf

Formula	C₁₃H₂₆N₂O
MW	226.36
InChIKey	JFMCQBGTUJUOAB-XXAVRMOGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.7059
PSA	50.29
MR	75.9358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.5584
PM7_Total_Energy_ev	-2601.43661
PM7_Electronic_Energy_ev	-18720.30655
PM7_Dipole_Debye	7.95119
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.984
PM7_LUMO_Energy_ev	-6.075
PM7_COSMO_Area_square_ang	281.41
PM7_COSMO_Volue_cubic_ang	308.83
PM7_Electron_Affinity_ev	6.075
PM7_Ionization_Energy_ev	16.984
PM7_Energy_Gap_ev	10.909
PM7_Global_Hardness_ev	5.4545
PM7_Global_Softness_ev	0.1833348611238427
PM7_Chemical_Potential_ev	-11.5295
PM7_Electronigativity_ev	11.5295
PM7_Back_Donation_Energy_ev	-1.363625
PM7_Electrophilicity_ev	12.185293817031809
OPENEYE_Name	1,3-bis[(2~{R})-piperidin-1-ium-2-yl]propan-2-one
SMILES	C(=O)(CC1CCCC[NH2+]1)CC2CCCC[NH2+]2
Canonical_SMILES	O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1
InChI	1/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/fC13H26N2O/h14-15H/q+2
InChI_3D	1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,12,13,10,11,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:42cCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s1s10;s1s11;s8s10;s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s14;s15;/rC:1.8182,4.0831,0;;-.8088,7.6993,0;-.8675,.4975,0;.0558,8.2018,0;.8675,.4975,0;-.8117,6.6993,0;-.8675,1.5027,0;.9263,7.6992,0;.8675,1.5027,0;.0588,6.1967,0;1.4725,3.1448,0;1.1784,4.8517,0;0,2.0104,0;.9323,6.6941,0;2.8037,4.2529,0;.321,-.3833,0;-.321,-.3833,0;-1.3013,7.613,0;-.9802,8.169,0;-1.0376,.0273,0;-1.36,.5838,0;-.2663,8.5842,0;.3768,8.5852,0;1.36,.5838,0;1.0376,.0273,0;-.9831,6.2296,0;-1.3039,6.7871,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0964,8.1694,0;1.4191,7.6144,0;1.3597,1.4149,0;-.2633,5.8143,0;1.9417,2.9719,0;1.0033,3.3177,0;.7942,4.5318,0;1.5627,5.1716,0;-.3221,2.3928,0;1.4245,6.7819,0;.3221,2.3928,0;1.1024,6.2239,0;
Duplicates	ChEBI75_p7;ChEBI2702_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p7.sdf