CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190597_s0 (104535)

Formula C₁₃H₁₉NO₉

MW 333.29

InChIKey ROIBCZSXRLWQBI-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.4698

PSA 148.29

MR 72.6524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.6046

PM7_Total_Energy_ev -4698.75787

PM7_Electronic_Energy_ev -35175.11169

PM7_Dipole_Debye 0.95125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 320.32

PM7_COSMO_Volue_cubic_ang 388.72

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 10.777

PM7_Global_Hardness_ev 5.3885

PM7_Global_Softness_ev 0.18558040270947387

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.347125

PM7_Electrophilicity_ev 2.4177340864804675

OPENEYE_Name [(2~{S},3~{S},4~{R})-2,3,4-triacetoxy-5-amino-5-oxo-pentyl] acetate

SMILES C(=O)(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N

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

InChI 1/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/f/h14H2

InChI_3D 1S/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/t10-,11-,12+/m0/s1

AuxInfo 1/1/N:6,8,9,7,10,2,4,5,3,12,13,11,1,14,16,18,19,17,15,20,22,23,21/F:m/rA:42cCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;;s1;s10;s11s12;s1;d1;d2;d3;d4;d5;s2s10;s3s11;s4s12;s5s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s14;/rC:;-2,-5.1962,0;1.2321,-.866,0;-3.2321,-2.5981,0;-.134,-3.2321,0;-2.5,-6.0622,0;2.0981,-1.366,0;-4.0981,-2.0981,0;.7321,-3.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1,-5.1962,0;1.2321,.134,0;-3.2321,-3.5981,0;-1,-3.7321,0;-2.5,-4.3301,0;.366,-1.366,0;-2.366,-2.0981,0;-.134,-2.2321,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;2.3481,-.933,0;1.8481,-1.799,0;2.5311,-1.616,0;-3.8481,-1.6651,0;-4.3481,-2.5311,0;-4.5311,-1.8481,0;.482,-4.1651,0;.9821,-3.299,0;1.1651,-3.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI190597_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190597_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190597_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190597_s0.sdf

Formula	C₁₃H₁₉NO₉
MW	333.29
InChIKey	ROIBCZSXRLWQBI-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.4698
PSA	148.29
MR	72.6524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.6046
PM7_Total_Energy_ev	-4698.75787
PM7_Electronic_Energy_ev	-35175.11169
PM7_Dipole_Debye	0.95125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	320.32
PM7_COSMO_Volue_cubic_ang	388.72
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	10.777
PM7_Global_Hardness_ev	5.3885
PM7_Global_Softness_ev	0.18558040270947387
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.347125
PM7_Electrophilicity_ev	2.4177340864804675
OPENEYE_Name	[(2~{S},3~{S},4~{R})-2,3,4-triacetoxy-5-amino-5-oxo-pentyl] acetate
SMILES	C(=O)(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N
Canonical_SMILES	CC(=O)OC[C@@H]([C@@H]([C@H](C(=O)N)OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/f/h14H2
InChI_3D	1S/C13H19NO9/c1-6(15)20-5-10(21-7(2)16)11(22-8(3)17)12(13(14)19)23-9(4)18/h10-12H,5H2,1-4H3,(H2,14,19)/t10-,11-,12+/m0/s1
AuxInfo	1/1/N:6,8,9,7,10,2,4,5,3,12,13,11,1,14,16,18,19,17,15,20,22,23,21/F:m/rA:42cCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;;s1;s10;s11s12;s1;d1;d2;d3;d4;d5;s2s10;s3s11;s4s12;s5s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s14;/rC:;-2,-5.1962,0;1.2321,-.866,0;-3.2321,-2.5981,0;-.134,-3.2321,0;-2.5,-6.0622,0;2.0981,-1.366,0;-4.0981,-2.0981,0;.7321,-3.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1,-5.1962,0;1.2321,.134,0;-3.2321,-3.5981,0;-1,-3.7321,0;-2.5,-4.3301,0;.366,-1.366,0;-2.366,-2.0981,0;-.134,-2.2321,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;2.3481,-.933,0;1.8481,-1.799,0;2.5311,-1.616,0;-3.8481,-1.6651,0;-4.3481,-2.5311,0;-4.5311,-1.8481,0;.482,-4.1651,0;.9821,-3.299,0;1.1651,-3.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI190597_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190597_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190597_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190597_s0.sdf