CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32571_p0 (10342)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey UEHGPSGGFKLPTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -1.6845

PSA 103.78

MR 37.3488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.88629

PM7_Total_Energy_ev -2279.68533

PM7_Electronic_Energy_ev -11685.27058

PM7_Dipole_Debye 5.83629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 192

PM7_COSMO_Volue_cubic_ang 199.36

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 10.257

PM7_Global_Hardness_ev 5.1285

PM7_Global_Softness_ev 0.19498878814468168

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.282125

PM7_Electrophilicity_ev 2.276792068831042

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

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

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

InChI 1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3

InChI_3D 1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1

AuxInfo 1/0/N:2,1,5,3,4,6,7,8,10,9,11/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s4;d1;s3;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.634,-3.0981,0;1,0,0;-1.366,-.366,0;-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;-.067,-1.116,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.567,-1.9821,0;-.634,-3.5981,0;-.201,-2.8481,0;-1.366,.134,0;-3.299,-3.2141,0;-2.299,-1.4821,0;

Duplicates ChEBI32571_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	UEHGPSGGFKLPTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-1.6845
PSA	103.78
MR	37.3488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.88629
PM7_Total_Energy_ev	-2279.68533
PM7_Electronic_Energy_ev	-11685.27058
PM7_Dipole_Debye	5.83629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	192
PM7_COSMO_Volue_cubic_ang	199.36
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	10.257
PM7_Global_Hardness_ev	5.1285
PM7_Global_Softness_ev	0.19498878814468168
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.282125
PM7_Electrophilicity_ev	2.276792068831042
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-4-amino-2,3,5-trihydroxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)N)O)O
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O
InChI	1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3
InChI_3D	1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:2,1,5,3,4,6,7,8,10,9,11/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s4;d1;s3;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.634,-3.0981,0;1,0,0;-1.366,-.366,0;-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;-.067,-1.116,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.567,-1.9821,0;-.634,-3.5981,0;-.201,-2.8481,0;-1.366,.134,0;-3.299,-3.2141,0;-2.299,-1.4821,0;
Duplicates	ChEBI32571_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p0.sdf