CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32538_p0 (10322)

Formula C₆H₁₄N₂O₃

MW 162.19

InChIKey UOKKJQVOZSYEJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -1.0178

PSA 109.57

MR 38.8944

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.03661

PM7_Total_Energy_ev -2184.09303

PM7_Electronic_Energy_ev -11617.79535

PM7_Dipole_Debye 5.08273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 190.69

PM7_COSMO_Volue_cubic_ang 203.05

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 10.055

PM7_Global_Hardness_ev 5.0275

PM7_Global_Softness_ev 0.19890601690701143

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.256875

PM7_Electrophilicity_ev 2.3408306563898558

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,4-diamino-3,5-dihydroxy-hexanal

SMILES C(=O)C(C(C(C(C)O)N)O)N

Canonical_SMILES O=C[C@@H]([C@H]([C@@H]([C@H](O)C)N)O)N

InChI 1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3

InChI_3D 1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:2,1,5,3,4,6,7,8,9,10,11/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s4;d1;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;.366,-1.366,0;-.634,-3.0981,0;1,0,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.567,-1.9821,0;.799,-1.116,0;.366,-1.866,0;-.201,-2.8481,0;-.634,-3.5981,0;-3.299,-3.2141,0;-1.866,-.7321,0;

Duplicates ChEBI32538_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p0.sdf

Formula	C₆H₁₄N₂O₃
MW	162.19
InChIKey	UOKKJQVOZSYEJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-1.0178
PSA	109.57
MR	38.8944
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.03661
PM7_Total_Energy_ev	-2184.09303
PM7_Electronic_Energy_ev	-11617.79535
PM7_Dipole_Debye	5.08273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	190.69
PM7_COSMO_Volue_cubic_ang	203.05
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	10.055
PM7_Global_Hardness_ev	5.0275
PM7_Global_Softness_ev	0.19890601690701143
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.256875
PM7_Electrophilicity_ev	2.3408306563898558
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,4-diamino-3,5-dihydroxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)N)O)N
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@H](O)C)N)O)N
InChI	1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3
InChI_3D	1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:2,1,5,3,4,6,7,8,9,10,11/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s4;d1;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;.366,-1.366,0;-.634,-3.0981,0;1,0,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.567,-1.9821,0;.799,-1.116,0;.366,-1.866,0;-.201,-2.8481,0;-.634,-3.5981,0;-3.299,-3.2141,0;-1.866,-.7321,0;
Duplicates	ChEBI32538_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p0.sdf