CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31747_p0 (9740)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey FOEXHEVNPRRHDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -2.7121

PSA 124.01

MR 38.5106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.96645

PM7_Total_Energy_ev -2574.82256

PM7_Electronic_Energy_ev -13383.96899

PM7_Dipole_Debye 2.45903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 200.59

PM7_COSMO_Volue_cubic_ang 208.46

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 2.7326764691502885

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-3-amino-2,4,5,6-tetrahydroxy-hexanal

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

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

InChI 1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2

InChI_3D 1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10,11,12/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s2;s3;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-2.299,-1.4821,0;-1.866,-.7321,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;

Duplicates ChEBI31747_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p0.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	FOEXHEVNPRRHDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-2.7121
PSA	124.01
MR	38.5106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.96645
PM7_Total_Energy_ev	-2574.82256
PM7_Electronic_Energy_ev	-13383.96899
PM7_Dipole_Debye	2.45903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	200.59
PM7_COSMO_Volue_cubic_ang	208.46
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	2.7326764691502885
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-3-amino-2,4,5,6-tetrahydroxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)O)N)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)N)O)O
InChI	1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2
InChI_3D	1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10,11,12/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s2;s3;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-2.299,-1.4821,0;-1.866,-.7321,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;
Duplicates	ChEBI31747_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31747_p0.sdf