CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22423 (7395)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey BQEBASLZIGFWEU-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 -434.02983

PM7_Total_Energy_ev -4723.78192

PM7_Electronic_Energy_ev -34585.74556

PM7_Dipole_Debye 1.21983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev 0.271

PM7_COSMO_Area_square_ang 307.96

PM7_COSMO_Volue_cubic_ang 365.22

PM7_Electron_Affinity_ev -0.271

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 10.439

PM7_Global_Hardness_ev 5.2195

PM7_Global_Softness_ev 0.1915892326851231

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.304875

PM7_Electrophilicity_ev 2.345785252418814

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

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

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

InChI 1/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3

InChI_3D 1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1

AuxInfo 1/0/N:7,8,1,5,10,9,3,12,11,2,4,6,18,13,19,16,21,20,15,17,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s2;s3;s4;s8;s10;s11;s12;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-2.1944,4.7622,0;1.5589,3.3794,0;-1.2561,4.4165,0;.6206,3.7251,0;-.3178,4.0708,0;2.667,2.0482,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.1328,5.108,0;-.9104,5.3549,0;.9663,4.6634,0;-.6635,3.1325,0;1.2132,2.441,0;2.8816,3.3536,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-2.3673,4.2931,0;-2.0216,5.2314,0;1.7318,3.8486,0;-1.4289,3.9474,0;.4477,3.2559,0;-.1449,4.54,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.5171,4.7881,0;-1.2303,5.7391,0;1.459,4.7483,0;-1.1562,3.0476,0;

Duplicates ChEBI22423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22423.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	BQEBASLZIGFWEU-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	-434.02983
PM7_Total_Energy_ev	-4723.78192
PM7_Electronic_Energy_ev	-34585.74556
PM7_Dipole_Debye	1.21983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	0.271
PM7_COSMO_Area_square_ang	307.96
PM7_COSMO_Volue_cubic_ang	365.22
PM7_Electron_Affinity_ev	-0.271
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	10.439
PM7_Global_Hardness_ev	5.2195
PM7_Global_Softness_ev	0.1915892326851231
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.304875
PM7_Electrophilicity_ev	2.345785252418814
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-3,4,5,6-tetrahydroxy-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3
InChI_3D	1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1
AuxInfo	1/0/N:7,8,1,5,10,9,3,12,11,2,4,6,18,13,19,16,21,20,15,17,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s2;s3;s4;s8;s10;s11;s12;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-2.1944,4.7622,0;1.5589,3.3794,0;-1.2561,4.4165,0;.6206,3.7251,0;-.3178,4.0708,0;2.667,2.0482,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.1328,5.108,0;-.9104,5.3549,0;.9663,4.6634,0;-.6635,3.1325,0;1.2132,2.441,0;2.8816,3.3536,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-2.3673,4.2931,0;-2.0216,5.2314,0;1.7318,3.8486,0;-1.4289,3.9474,0;.4477,3.2559,0;-.1449,4.54,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.5171,4.7881,0;-1.2303,5.7391,0;1.459,4.7483,0;-1.1562,3.0476,0;
Duplicates	ChEBI22423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22423.sdf