CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177742 (94003)

Formula C₁₁H₂₀O₉

MW 296.27

InChIKey OCEFQDBLDIGMHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -3.4649

PSA 138.07

MR 60.912

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.37135

PM7_Total_Energy_ev -4277.79554

PM7_Electronic_Energy_ev -30497.15536

PM7_Dipole_Debye 1.49522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 286.28

PM7_COSMO_Volue_cubic_ang 332.17

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 10.957

PM7_Global_Hardness_ev 5.4785

PM7_Global_Softness_ev 0.18253171488546135

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.369625

PM7_Electrophilicity_ev 1.9408535411152688

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S})-2-[(2~{S},3~{R},4~{S},5~{S})-4-hydroxy-5-(hydroxymethyl)-2-methoxy-tetrahydrofuran-3-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES C1(C(C(OC1CO)OC2C(C(OC2OC)CO)O)O)O

Canonical_SMILES CO[C@H]1O[C@H]([C@@H]([C@H]1O[C@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)CO

InChI 1/C11H20O9/c1-17-11-9(7(15)5(3-13)19-11)20-10-8(16)6(14)4(2-12)18-10/h4-16H,2-3H2,1H3

InChI_3D 1S/C11H20O9/c1-17-11-9(7(15)5(3-13)19-11)20-10-8(16)6(14)4(2-12)18-10/h4-16H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11-/m0/s1

AuxInfo 1/0/N:9,10,11,5,6,1,2,3,4,7,8,17,18,14,15,16,20,12,13,19/rA:40cCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;;s5;s6;s5s7;s6s8;s1;s2;s3;s10;s11;s4s7;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;2.9998,4.2846,0;1.0015,0,0;2.6908,3.3319,0;-.3065,.9518,0;3.9997,4.2825,0;1.3133,.9518,0;3.5,2.7417,0;4.8375,1.2547,0;-1.1837,2.4661,0;5.7108,4.6497,0;.5008,1.5426,0;4.3127,3.3323,0;.1814,-1.7406,0;1.2882,4.649,0;2.7127,-.3666,0;-1.6849,3.3314,0;6.6885,4.8595,0;1.8142,1.8173,0;4.1688,1.9982,0;-.4893,-.1031,0;3.0527,4.7818,0;.9488,-.4972,0;2.2341,3.5354,0;-.7634,.7487,0;3.9475,4.7797,0;1.7697,.7476,0;3.165,2.3705,0;5.2093,1.5891,0;4.4658,.9203,0;5.1719,.883,0;-1.6163,2.2155,0;-.751,2.7167,0;5.6058,5.1386,0;5.8157,4.1608,0;-.2234,-2.0341,0;1.1338,5.1245,0;2.8664,-.8424,0;-2.1849,3.3307,0;6.8421,5.3354,0;

Duplicates ChEBI177742

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177742.sdf

Formula	C₁₁H₂₀O₉
MW	296.27
InChIKey	OCEFQDBLDIGMHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-3.4649
PSA	138.07
MR	60.912
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.37135
PM7_Total_Energy_ev	-4277.79554
PM7_Electronic_Energy_ev	-30497.15536
PM7_Dipole_Debye	1.49522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	286.28
PM7_COSMO_Volue_cubic_ang	332.17
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	10.957
PM7_Global_Hardness_ev	5.4785
PM7_Global_Softness_ev	0.18253171488546135
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.369625
PM7_Electrophilicity_ev	1.9408535411152688
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S})-2-[(2~{S},3~{R},4~{S},5~{S})-4-hydroxy-5-(hydroxymethyl)-2-methoxy-tetrahydrofuran-3-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	C1(C(C(OC1CO)OC2C(C(OC2OC)CO)O)O)O
Canonical_SMILES	CO[C@H]1O[C@H]([C@@H]([C@H]1O[C@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)CO
InChI	1/C11H20O9/c1-17-11-9(7(15)5(3-13)19-11)20-10-8(16)6(14)4(2-12)18-10/h4-16H,2-3H2,1H3
InChI_3D	1S/C11H20O9/c1-17-11-9(7(15)5(3-13)19-11)20-10-8(16)6(14)4(2-12)18-10/h4-16H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11-/m0/s1
AuxInfo	1/0/N:9,10,11,5,6,1,2,3,4,7,8,17,18,14,15,16,20,12,13,19/rA:40cCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;;s5;s6;s5s7;s6s8;s1;s2;s3;s10;s11;s4s7;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:;2.9998,4.2846,0;1.0015,0,0;2.6908,3.3319,0;-.3065,.9518,0;3.9997,4.2825,0;1.3133,.9518,0;3.5,2.7417,0;4.8375,1.2547,0;-1.1837,2.4661,0;5.7108,4.6497,0;.5008,1.5426,0;4.3127,3.3323,0;.1814,-1.7406,0;1.2882,4.649,0;2.7127,-.3666,0;-1.6849,3.3314,0;6.6885,4.8595,0;1.8142,1.8173,0;4.1688,1.9982,0;-.4893,-.1031,0;3.0527,4.7818,0;.9488,-.4972,0;2.2341,3.5354,0;-.7634,.7487,0;3.9475,4.7797,0;1.7697,.7476,0;3.165,2.3705,0;5.2093,1.5891,0;4.4658,.9203,0;5.1719,.883,0;-1.6163,2.2155,0;-.751,2.7167,0;5.6058,5.1386,0;5.8157,4.1608,0;-.2234,-2.0341,0;1.1338,5.1245,0;2.8664,-.8424,0;-2.1849,3.3307,0;6.8421,5.3354,0;
Duplicates	ChEBI177742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177742.sdf