CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47966 (13873)

Formula C₁₁H₁₉NO₈

MW 293.27

InChIKey SOARVSUSWULNDI-YDKJUMFQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -2.3467

PSA 153.39

MR 64.5349

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.03743

PM7_Total_Energy_ev -4156.56841

PM7_Electronic_Energy_ev -28984.98369

PM7_Dipole_Debye 2.14234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.306

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 286.38

PM7_COSMO_Volue_cubic_ang 339.62

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 10.306

PM7_Energy_Gap_ev 10.277

PM7_Global_Hardness_ev 5.1385

PM7_Global_Softness_ev 0.19460932178651358

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -1.284625

PM7_Electrophilicity_ev 2.5983318332198113

OPENEYE_Name (2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-acetamido-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoic acid

SMILES C(=O)C(C(C(C(CO)O)O)OC(C(=O)O)C)NC(=O)C

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

InChI 1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/f/h12,18H

InChI_3D 1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1

AuxInfo 1/1/N:5,4,1,6,8,2,7,9,11,10,3,12,13,17,14,18,19,15,16,20/E:(18,19)/F:5,4,1,6,8,2,7,9,11,10,3,12,13,17,14,18,19,16,15,20/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s1;s3s5;s6;s7;s9s10;s2s7;d1;d2;d3;s3;s6;s9;s11;s8s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;/rC:;-1.366,.634,0;1.5981,-3.2321,0;-2.2321,1.134,0;1.2321,-1.866,0;-2.5,-4.3301,0;-.5,-.866,0;.7321,-2.7321,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;2.4641,-2.7321,0;1.5981,-4.2321,0;-3,-5.1962,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.134,-2.2321,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;.799,-1.616,0;1.6651,-2.116,0;1.4821,-1.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;.4821,-3.1651,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;2.0311,-4.4821,0;-3.5,-5.1962,0;-1.134,-4.4641,0;-2.799,-2.3481,0;

Duplicates ChEBI47966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47966.sdf

Formula	C₁₁H₁₉NO₈
MW	293.27
InChIKey	SOARVSUSWULNDI-YDKJUMFQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-2.3467
PSA	153.39
MR	64.5349
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.03743
PM7_Total_Energy_ev	-4156.56841
PM7_Electronic_Energy_ev	-28984.98369
PM7_Dipole_Debye	2.14234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.306
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	286.38
PM7_COSMO_Volue_cubic_ang	339.62
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	10.306
PM7_Energy_Gap_ev	10.277
PM7_Global_Hardness_ev	5.1385
PM7_Global_Softness_ev	0.19460932178651358
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-1.284625
PM7_Electrophilicity_ev	2.5983318332198113
OPENEYE_Name	(2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1-acetamido-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoic acid
SMILES	C(=O)C(C(C(C(CO)O)O)OC(C(=O)O)C)NC(=O)C
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@H](C(=O)O)C)NC(=O)C
InChI	1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/f/h12,18H
InChI_3D	1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1
AuxInfo	1/1/N:5,4,1,6,8,2,7,9,11,10,3,12,13,17,14,18,19,15,16,20/E:(18,19)/F:5,4,1,6,8,2,7,9,11,10,3,12,13,17,14,18,19,16,15,20/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s1;s3s5;s6;s7;s9s10;s2s7;d1;d2;d3;s3;s6;s9;s11;s8s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;/rC:;-1.366,.634,0;1.5981,-3.2321,0;-2.2321,1.134,0;1.2321,-1.866,0;-2.5,-4.3301,0;-.5,-.866,0;.7321,-2.7321,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.366,-.366,0;1,0,0;-.5,1.134,0;2.4641,-2.7321,0;1.5981,-4.2321,0;-3,-5.1962,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.134,-2.2321,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;.799,-1.616,0;1.6651,-2.116,0;1.4821,-1.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;.4821,-3.1651,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.799,-.616,0;2.0311,-4.4821,0;-3.5,-5.1962,0;-1.134,-4.4641,0;-2.799,-2.3481,0;
Duplicates	ChEBI47966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47966.sdf