CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50668 (14478)

Formula C₁₆H₂₈N₂O₁₁

MW 424.4

InChIKey PLJAKLUDUPBLGD-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.74

logP -4.4852

PSA 215.11

MR 92.2562

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.34636

PM7_Total_Energy_ev -5964.44758

PM7_Electronic_Energy_ev -52390.54024

PM7_Dipole_Debye 5.53458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev 0.412

PM7_COSMO_Area_square_ang 383.44

PM7_COSMO_Volue_cubic_ang 490.53

PM7_Electron_Affinity_ev -0.412

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 10.089

PM7_Global_Hardness_ev 5.0445

PM7_Global_Softness_ev 0.19823570224997522

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.261125

PM7_Electrophilicity_ev 2.1270746605213597

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)NC(=O)C

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O

InChI 1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/f/h17-18H

InChI_3D 1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1

AuxInfo 1/1/N:10,9,1,12,11,3,2,13,14,7,4,15,6,5,16,8,18,17,19,26,25,21,20,27,28,24,23,22,29/F:m/rA:57cCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2;s3;s7;;s1;s12;s13;s14s15;s2s4;s3s13;d1;d2;d3;s7s8;s5;s6;s11;s12;s14;s15;s8s16;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;/rC:-3.048,-1.9336,0;-.8186,-1.9129,0;-4.8524,-.3599,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-5.8368,-.5355,0;1.4725,3.1448,0;-3.9259,2.9888,0;-3.2236,-.9491,0;-3.7504,2.0043,0;-3.3992,.0354,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-4.2081,-1.1247,0;-3.8128,-2.5778,0;.1659,-1.7374,0;-4.5122,.5805,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.1015,3.9732,0;-2.7659,2.1799,0;-4.3837,-.1402,0;-2.5903,1.1954,0;-2.5778,-2.1036,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.9246,-.0432,0;-5.749,-1.0277,0;-6.3291,-.6233,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.4182,2.901,0;-3.4337,3.0766,0;-2.7314,-.8613,0;-4.2426,1.9165,0;-2.907,.1232,0;-4.067,.932,0;-1.9551,-1.2359,0;-4.3782,-1.5949,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-4.5717,4.1433,0;-2.5958,2.6501,0;-4.5537,-.6104,0;

Duplicates ChEBI50668

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50668.sdf

Formula	C₁₆H₂₈N₂O₁₁
MW	424.4
InChIKey	PLJAKLUDUPBLGD-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.74
logP	-4.4852
PSA	215.11
MR	92.2562
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.34636
PM7_Total_Energy_ev	-5964.44758
PM7_Electronic_Energy_ev	-52390.54024
PM7_Dipole_Debye	5.53458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	0.412
PM7_COSMO_Area_square_ang	383.44
PM7_COSMO_Volue_cubic_ang	490.53
PM7_Electron_Affinity_ev	-0.412
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	10.089
PM7_Global_Hardness_ev	5.0445
PM7_Global_Softness_ev	0.19823570224997522
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.261125
PM7_Electrophilicity_ev	2.1270746605213597
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)NC(=O)C
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
InChI	1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/f/h17-18H
InChI_3D	1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1
AuxInfo	1/1/N:10,9,1,12,11,3,2,13,14,7,4,15,6,5,16,8,18,17,19,26,25,21,20,27,28,24,23,22,29/F:m/rA:57cCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2;s3;s7;;s1;s12;s13;s14s15;s2s4;s3s13;d1;d2;d3;s7s8;s5;s6;s11;s12;s14;s15;s8s16;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;/rC:-3.048,-1.9336,0;-.8186,-1.9129,0;-4.8524,-.3599,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-5.8368,-.5355,0;1.4725,3.1448,0;-3.9259,2.9888,0;-3.2236,-.9491,0;-3.7504,2.0043,0;-3.3992,.0354,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-4.2081,-1.1247,0;-3.8128,-2.5778,0;.1659,-1.7374,0;-4.5122,.5805,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.1015,3.9732,0;-2.7659,2.1799,0;-4.3837,-.1402,0;-2.5903,1.1954,0;-2.5778,-2.1036,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.9246,-.0432,0;-5.749,-1.0277,0;-6.3291,-.6233,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.4182,2.901,0;-3.4337,3.0766,0;-2.7314,-.8613,0;-4.2426,1.9165,0;-2.907,.1232,0;-4.067,.932,0;-1.9551,-1.2359,0;-4.3782,-1.5949,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-4.5717,4.1433,0;-2.5958,2.6501,0;-4.5537,-.6104,0;
Duplicates	ChEBI50668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50668.sdf