CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16177_s0 (5446)

Formula C₁₁H₂₀O₁₀

MW 312.27

InChIKey QYNRIDLOTGRNML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.14

logP -4.7581

PSA 169.3

MR 62.1506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.26762

PM7_Total_Energy_ev -4573.85284

PM7_Electronic_Energy_ev -31105.60379

PM7_Dipole_Debye 1.71164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.54

PM7_LUMO_Energy_ev 0.97

PM7_COSMO_Area_square_ang 302.73

PM7_COSMO_Volue_cubic_ang 336.25

PM7_Electron_Affinity_ev -0.97

PM7_Ionization_Energy_ev 10.54

PM7_Energy_Gap_ev 11.51

PM7_Global_Hardness_ev 5.755

PM7_Global_Softness_ev 0.1737619461337967

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.43875

PM7_Electrophilicity_ev 1.9892463075586446

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

SMILES C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O

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

InChI 1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2

InChI_3D 1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10+,11-/m0/s1

AuxInfo 1/0/N:1,11,2,8,3,5,4,7,6,10,9,14,15,17,16,19,18,20,12,21,13/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;s8;s1s9;s8s10;s2;s3;s4;s5;s6;s7;s10;s9s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;.8675,.4975,0;1.4958,6.9121,0;2.1639,5.0215,0;.8675,1.5027,0;.8437,6.1471,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;2.5912,.7997,0;-.0119,7.8004,0;-.0282,5.6574,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.0376,.0273,0;1.6714,7.3802,0;2.5955,4.7689,0;1.3597,1.4149,0;.526,6.5333,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;-.0075,8.3004,0;-.0341,5.1574,0;

Duplicates ChEBI16177_s0;ChEBI16405;ChEBI145634;ChEBI146431;ChEBI147661_s0;ChEBI156784;ChEBI169578_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16177_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16177_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16177_s0.sdf

Formula	C₁₁H₂₀O₁₀
MW	312.27
InChIKey	QYNRIDLOTGRNML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.14
logP	-4.7581
PSA	169.3
MR	62.1506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.26762
PM7_Total_Energy_ev	-4573.85284
PM7_Electronic_Energy_ev	-31105.60379
PM7_Dipole_Debye	1.71164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.54
PM7_LUMO_Energy_ev	0.97
PM7_COSMO_Area_square_ang	302.73
PM7_COSMO_Volue_cubic_ang	336.25
PM7_Electron_Affinity_ev	-0.97
PM7_Ionization_Energy_ev	10.54
PM7_Energy_Gap_ev	11.51
PM7_Global_Hardness_ev	5.755
PM7_Global_Softness_ev	0.1737619461337967
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.43875
PM7_Electrophilicity_ev	1.9892463075586446
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O
Canonical_SMILES	O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2
InChI_3D	1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10+,11-/m0/s1
AuxInfo	1/0/N:1,11,2,8,3,5,4,7,6,10,9,14,15,17,16,19,18,20,12,21,13/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;s8;s1s9;s8s10;s2;s3;s4;s5;s6;s7;s10;s9s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;.8675,.4975,0;1.4958,6.9121,0;2.1639,5.0215,0;.8675,1.5027,0;.8437,6.1471,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;2.5912,.7997,0;-.0119,7.8004,0;-.0282,5.6574,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.0376,.0273,0;1.6714,7.3802,0;2.5955,4.7689,0;1.3597,1.4149,0;.526,6.5333,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;-.0075,8.3004,0;-.0341,5.1574,0;
Duplicates	ChEBI16177_s0;ChEBI16405;ChEBI145634;ChEBI146431;ChEBI147661_s0;ChEBI156784;ChEBI169578_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16177_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16177_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16177_s0.sdf