CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28784 (8400)

Formula C₁₁H₂₀O₁₀

MW 312.27

InChIKey XOPPYWGGTZVUFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

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 -3.7

logP -4.9155

PSA 177.14

MR 63.3796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.87982

PM7_Total_Energy_ev -4573.47523

PM7_Electronic_Energy_ev -30686.46705

PM7_Dipole_Debye 6.63018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 312.63

PM7_COSMO_Volue_cubic_ang 346.01

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 2.4573176372315038

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

SMILES C(=O)C(C(C(C(COC1C(C(C(CO1)O)O)O)O)O)O)O

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

InChI 1/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2

InChI_3D 1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1

AuxInfo 1/0/N:1,7,2,8,9,3,10,11,4,5,6,12,17,18,14,19,20,15,16,21,13/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;;s1;s7;s8;s9s10;d1;s2s6;s3;s4;s5;s8;s9;s10;s11;s6s7;s1;s2;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;/rC:3.2875,8.0711,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;2.9418,7.1327,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;4.273,8.2409,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.8801,6.787,0;.9663,4.6634,0;1.6577,6.5401,0;3.1887,4.9103,0;1.2132,2.441,0;2.9676,8.4554,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;2.4726,7.3056,0;2.3738,4.1449,0;3.0652,6.0215,0;1.7812,5.4289,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;4.2644,7.1069,0;.582,4.3435,0;1.5728,7.0329,0;3.2736,4.4176,0;

Duplicates ChEBI28784

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28784.sdf

Formula	C₁₁H₂₀O₁₀
MW	312.27
InChIKey	XOPPYWGGTZVUFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
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	-3.7
logP	-4.9155
PSA	177.14
MR	63.3796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.87982
PM7_Total_Energy_ev	-4573.47523
PM7_Electronic_Energy_ev	-30686.46705
PM7_Dipole_Debye	6.63018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	312.63
PM7_COSMO_Volue_cubic_ang	346.01
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	2.4573176372315038
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-hexanal
SMILES	C(=O)C(C(C(C(COC1C(C(C(CO1)O)O)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI	1/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2
InChI_3D	1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1
AuxInfo	1/0/N:1,7,2,8,9,3,10,11,4,5,6,12,17,18,14,19,20,15,16,21,13/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;;s1;s7;s8;s9s10;d1;s2s6;s3;s4;s5;s8;s9;s10;s11;s6s7;s1;s2;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;/rC:3.2875,8.0711,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;2.9418,7.1327,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;4.273,8.2409,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.8801,6.787,0;.9663,4.6634,0;1.6577,6.5401,0;3.1887,4.9103,0;1.2132,2.441,0;2.9676,8.4554,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;2.4726,7.3056,0;2.3738,4.1449,0;3.0652,6.0215,0;1.7812,5.4289,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;4.2644,7.1069,0;.582,4.3435,0;1.5728,7.0329,0;3.2736,4.4176,0;
Duplicates	ChEBI28784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28784.sdf