CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182759 (97739)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey XAVVYCXXDSHXNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.16

logP -4.527

PSA 177.14

MR 68.1866

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.81666

PM7_Total_Energy_ev -4723.26516

PM7_Electronic_Energy_ev -35174.87838

PM7_Dipole_Debye 2.20291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 303.12

PM7_COSMO_Volue_cubic_ang 357.92

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 9.959

PM7_Global_Hardness_ev 4.9795

PM7_Global_Softness_ev 0.2008233758409479

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -1.244875

PM7_Electrophilicity_ev 2.840289411587509

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2,3,5-trihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal

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

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

InChI 1/C12H22O10/c1-4(15)11(7(17)5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3

InChI_3D 1S/C12H22O10/c1-4(15)11(7(17)5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9-,10+,11-,12-/m0/s1

AuxInfo 1/0/N:7,1,8,10,9,5,11,3,2,4,12,6,13,18,20,19,21,16,15,17,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1;s7;s9;s10s11;d1;s5s6;s2;s3;s4;s8;s9;s10;s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:-1.2561,4.4165,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4356,2.688,0;-2.5903,1.1954,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.0247,3.7768,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-1.341,4.9093,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.2628,2.2188,0;3.6085,3.1571,0;3.9048,2.5151,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;

Duplicates ChEBI182759

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182759.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182759.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182759.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	XAVVYCXXDSHXNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.16
logP	-4.527
PSA	177.14
MR	68.1866
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.81666
PM7_Total_Energy_ev	-4723.26516
PM7_Electronic_Energy_ev	-35174.87838
PM7_Dipole_Debye	2.20291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	303.12
PM7_COSMO_Volue_cubic_ang	357.92
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	9.959
PM7_Global_Hardness_ev	4.9795
PM7_Global_Softness_ev	0.2008233758409479
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-1.244875
PM7_Electrophilicity_ev	2.840289411587509
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2,3,5-trihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C12H22O10/c1-4(15)11(7(17)5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3
InChI_3D	1S/C12H22O10/c1-4(15)11(7(17)5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9-,10+,11-,12-/m0/s1
AuxInfo	1/0/N:7,1,8,10,9,5,11,3,2,4,12,6,13,18,20,19,21,16,15,17,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1;s7;s9;s10s11;d1;s5s6;s2;s3;s4;s8;s9;s10;s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:-1.2561,4.4165,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4356,2.688,0;-2.5903,1.1954,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.0247,3.7768,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-1.341,4.9093,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.2628,2.2188,0;3.6085,3.1571,0;3.9048,2.5151,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;
Duplicates	ChEBI182759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182759.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182759.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182759.sdf