CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28295_p7 (8137)

Formula C₆H₁₆N₂O₃

MW 164.2

InChIKey DTFAJAKTSMLKAT-TWKCTHMTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -4.3062

PSA 115.97

MR 40.2576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.62725

PM7_Total_Energy_ev -2195.24891

PM7_Electronic_Energy_ev -12505.49369

PM7_Dipole_Debye 12.93655

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.987

PM7_LUMO_Energy_ev -7.493

PM7_COSMO_Area_square_ang 189.77

PM7_COSMO_Volue_cubic_ang 201.08

PM7_Electron_Affinity_ev 7.493

PM7_Ionization_Energy_ev 17.987

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -12.74

PM7_Electronigativity_ev 12.74

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 15.466704783685916

OPENEYE_Name [(1~{R},2~{S},4~{R},5~{S})-5-azaniumyl-2,3,4-trihydroxy-cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]

Canonical_SMILES O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+]

InChI 1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/fC6H16N2O3/h7-8H/q+2

InChI_3D 1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:27cCCCCCCN+N+OOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;

Duplicates ChEBI28295_p7;ChEBI65069;ChEBI72447_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p7.sdf

Formula	C₆H₁₆N₂O₃
MW	164.2
InChIKey	DTFAJAKTSMLKAT-TWKCTHMTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-4.3062
PSA	115.97
MR	40.2576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.62725
PM7_Total_Energy_ev	-2195.24891
PM7_Electronic_Energy_ev	-12505.49369
PM7_Dipole_Debye	12.93655
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.987
PM7_LUMO_Energy_ev	-7.493
PM7_COSMO_Area_square_ang	189.77
PM7_COSMO_Volue_cubic_ang	201.08
PM7_Electron_Affinity_ev	7.493
PM7_Ionization_Energy_ev	17.987
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-12.74
PM7_Electronigativity_ev	12.74
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	15.466704783685916
OPENEYE_Name	[(1~{R},2~{S},4~{R},5~{S})-5-azaniumyl-2,3,4-trihydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])O)O)O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O)[NH3+]
InChI	1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/fC6H16N2O3/h7-8H/q+2
InChI_3D	1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:27cCCCCCCN+N+OOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;
Duplicates	ChEBI28295_p7;ChEBI65069;ChEBI72447_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p7.sdf