CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32570_p0 (10340)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey DTSSDPFTHGBSDX-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 -2.1

logP -1.6845

PSA 103.78

MR 37.3488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.05812

PM7_Total_Energy_ev -2279.72828

PM7_Electronic_Energy_ev -11853.73563

PM7_Dipole_Debye 2.27933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 189.07

PM7_COSMO_Volue_cubic_ang 197.7

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 2.578818855287193

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

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

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

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

InChI_3D 1S/C6H13NO4/c1-3(9)6(11)5(7)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;s3;s2;s4s5;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,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.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;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;

Duplicates ChEBI32570_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	DTSSDPFTHGBSDX-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	-2.1
logP	-1.6845
PSA	103.78
MR	37.3488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.05812
PM7_Total_Energy_ev	-2279.72828
PM7_Electronic_Energy_ev	-11853.73563
PM7_Dipole_Debye	2.27933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	189.07
PM7_COSMO_Volue_cubic_ang	197.7
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	2.578818855287193
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-3-amino-2,4,5-trihydroxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)O)N)O
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@H](O)C)O)N)O
InChI	1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3
InChI_3D	1S/C6H13NO4/c1-3(9)6(11)5(7)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;s3;s2;s4s5;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,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.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;.799,-1.116,0;-3.299,-3.2141,0;-.201,-2.8481,0;
Duplicates	ChEBI32570_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32570_p0.sdf