CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32528_t0 (10316)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey RULSWEULPANCDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.63

logP -5.553

PSA 197.37

MR 69.3484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.62249

PM7_Total_Energy_ev -5018.68164

PM7_Electronic_Energy_ev -37446.98525

PM7_Dipole_Debye 6.22676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.305

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 317.55

PM7_COSMO_Volue_cubic_ang 373.06

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 10.305

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 2.512461769800789

OPENEYE_Name (3~{S},4~{R},5~{R})-1,4,5,6-tetrahydroxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one

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

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

InChI 1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2

InChI_3D 1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1

AuxInfo 1/0/N:9,7,8,11,1,5,12,3,2,4,10,6,20,18,19,21,13,22,16,15,17,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;s1;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s8;s9;s11;s12;s6s10;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2658,3.6734,0;-2.5903,1.1954,0;-1.2561,4.4165,0;1.5589,3.3794,0;-.3178,4.0708,0;.6206,3.7251,0;2.667,2.0482,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.0344,4.3132,0;-3.5748,1.0198,0;-2.1944,4.7622,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.5857,3.2892,0;2.946,4.0577,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;1.7318,3.8486,0;-.1449,4.54,0;.4477,3.2559,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.5036,4.1403,0;-3.7449,.5497,0;-2.2793,5.255,0;-1.1562,3.0476,0;1.459,4.7483,0;

Duplicates ChEBI32528_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	RULSWEULPANCDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.63
logP	-5.553
PSA	197.37
MR	69.3484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.62249
PM7_Total_Energy_ev	-5018.68164
PM7_Electronic_Energy_ev	-37446.98525
PM7_Dipole_Debye	6.22676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.305
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	317.55
PM7_COSMO_Volue_cubic_ang	373.06
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	10.305
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	2.512461769800789
OPENEYE_Name	(3~{S},4~{R},5~{R})-1,4,5,6-tetrahydroxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one
SMILES	C(=O)(CO)C(C(C(CO)O)O)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2
InChI_3D	1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1
AuxInfo	1/0/N:9,7,8,11,1,5,12,3,2,4,10,6,20,18,19,21,13,22,16,15,17,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;;s1;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s8;s9;s11;s12;s6s10;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2658,3.6734,0;-2.5903,1.1954,0;-1.2561,4.4165,0;1.5589,3.3794,0;-.3178,4.0708,0;.6206,3.7251,0;2.667,2.0482,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.0344,4.3132,0;-3.5748,1.0198,0;-2.1944,4.7622,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.5857,3.2892,0;2.946,4.0577,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.0832,4.8857,0;-1.4289,3.9474,0;1.7318,3.8486,0;-.1449,4.54,0;.4477,3.2559,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.5036,4.1403,0;-3.7449,.5497,0;-2.2793,5.255,0;-1.1562,3.0476,0;1.459,4.7483,0;
Duplicates	ChEBI32528_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32528_t0.sdf