CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4878_m1_p0 (2026)

Formula C₁₀H₂₆N₂O₂

MW 206.33

InChIKey AEUTYOVWOVBAKS-PYINTROWNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP -2.345

PSA 73.68

MR 60.6264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.32772

PM7_Total_Energy_ev -2526.85909

PM7_Electronic_Energy_ev -16538.90237

PM7_Dipole_Debye 1.01914

PM7_Point_Group C2

PM7_HOMO_Energy_ev -17.799

PM7_LUMO_Energy_ev -7.515

PM7_COSMO_Area_square_ang 282.33

PM7_COSMO_Volue_cubic_ang 295.27

PM7_Electron_Affinity_ev 7.515

PM7_Ionization_Energy_ev 17.799

PM7_Energy_Gap_ev 10.284

PM7_Global_Hardness_ev 5.142

PM7_Global_Softness_ev 0.19447685725398678

PM7_Chemical_Potential_ev -12.657

PM7_Electronigativity_ev 12.657

PM7_Back_Donation_Energy_ev -1.2855

PM7_Electrophilicity_ev 15.577562135355892

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)propyl]-[2-[[(1~{S})-1-(hydroxymethyl)propyl]ammonio]ethyl]ammonium

SMILES CCC(CO)[NH2+]CC[NH2+]C(CC)CO

Canonical_SMILES CC[C@H]([NH2+]CC[NH2+][C@H](CO)CC)CO

InChI 1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+2/fC10H26N2O2/h11-12H/q+2

InChI_3D 1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+2/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:40cCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s3s7;s4s8;s5s9;s6s10;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;/rC:;5,4,0;0,1,0;5,3,0;2,2,0;3,2,0;0,3,0;5,1,0;0,2,0;5,2,0;1,2,0;4,2,0;0,4,0;5,0,0;.5,0,0;0,-.5,0;-.5,0,0;5.5,4,0;4.5,4,0;5,4.5,0;-.5,1,0;.5,1,0;4.5,3,0;5.5,3,0;2,2.5,0;2,1.5,0;3,1.5,0;3,2.5,0;.5,3,0;-.5,3,0;4.5,1,0;5.5,1,0;-.5,2,0;5.5,2,0;1,2.5,0;1,1.5,0;4,1.5,0;4,2.5,0;.433,4.25,0;4.567,-.25,0;

Duplicates ChEBI4878_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4878_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4878_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4878_m1_p0.sdf

Formula	C₁₀H₂₆N₂O₂
MW	206.33
InChIKey	AEUTYOVWOVBAKS-PYINTROWNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	-2.345
PSA	73.68
MR	60.6264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.32772
PM7_Total_Energy_ev	-2526.85909
PM7_Electronic_Energy_ev	-16538.90237
PM7_Dipole_Debye	1.01914
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-17.799
PM7_LUMO_Energy_ev	-7.515
PM7_COSMO_Area_square_ang	282.33
PM7_COSMO_Volue_cubic_ang	295.27
PM7_Electron_Affinity_ev	7.515
PM7_Ionization_Energy_ev	17.799
PM7_Energy_Gap_ev	10.284
PM7_Global_Hardness_ev	5.142
PM7_Global_Softness_ev	0.19447685725398678
PM7_Chemical_Potential_ev	-12.657
PM7_Electronigativity_ev	12.657
PM7_Back_Donation_Energy_ev	-1.2855
PM7_Electrophilicity_ev	15.577562135355892
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)propyl]-[2-[[(1~{S})-1-(hydroxymethyl)propyl]ammonio]ethyl]ammonium
SMILES	CCC(CO)[NH2+]CC[NH2+]C(CC)CO
Canonical_SMILES	CC[C@H]([NH2+]CC[NH2+][C@H](CO)CC)CO
InChI	1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+2/fC10H26N2O2/h11-12H/q+2
InChI_3D	1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+2/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:40cCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s3s7;s4s8;s5s9;s6s10;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;/rC:;5,4,0;0,1,0;5,3,0;2,2,0;3,2,0;0,3,0;5,1,0;0,2,0;5,2,0;1,2,0;4,2,0;0,4,0;5,0,0;.5,0,0;0,-.5,0;-.5,0,0;5.5,4,0;4.5,4,0;5,4.5,0;-.5,1,0;.5,1,0;4.5,3,0;5.5,3,0;2,2.5,0;2,1.5,0;3,1.5,0;3,2.5,0;.5,3,0;-.5,3,0;4.5,1,0;5.5,1,0;-.5,2,0;5.5,2,0;1,2.5,0;1,1.5,0;4,1.5,0;4,2.5,0;.433,4.25,0;4.567,-.25,0;
Duplicates	ChEBI4878_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4878_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4878_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4878_m1_p0.sdf