CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27571 (7686)

Formula C₁₂H₂₀O₁₁

MW 340.28

InChIKey HKKHTABTHSUDBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.46

logP -5.189

PSA 186.37

MR 67.1576

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.04073

PM7_Total_Energy_ev -4991.03509

PM7_Electronic_Energy_ev -36423.37599

PM7_Dipole_Debye 7.33954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 316.39

PM7_COSMO_Volue_cubic_ang 364.93

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -5.5685

PM7_Electronigativity_ev 5.5685

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 3.288598181143281

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

SMILES C1(=O)C(C(OC(C1O)OC2C(C(C(OC2CO)O)O)O)CO)O

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

InChI 1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2

InChI_3D 1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11-,12+/m1/s1

AuxInfo 1/0/N:11,12,7,8,2,1,4,6,3,5,10,9,21,22,16,13,18,19,17,20,15,14,23/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s5;s3;s6;s7;s8;d1;s7s9;s8s10;s2;s3;s4;s6;s10;s11;s12;s5s9;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6828,3.5806,0;1.8182,4.0831,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;1.2288,6.7339,0;0,-1,0;0,2.0104,0;2.6946,5.5909,0;-1.2077,-.4429,0;2.5912,.7997,0;3.7985,2.2323,0;5.2786,4.365,0;3.9103,6.0144,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;-1.36,.5838,0;1.0376,.0273,0;2.3595,3.1991,0;1.3262,4.1724,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;-1.6999,-.5306,0;2.9122,.4164,0;3.6242,1.7637,0;5.5974,3.9798,0;3.5927,6.4006,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates ChEBI27571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27571.sdf

Formula	C₁₂H₂₀O₁₁
MW	340.28
InChIKey	HKKHTABTHSUDBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.46
logP	-5.189
PSA	186.37
MR	67.1576
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.04073
PM7_Total_Energy_ev	-4991.03509
PM7_Electronic_Energy_ev	-36423.37599
PM7_Dipole_Debye	7.33954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	316.39
PM7_COSMO_Volue_cubic_ang	364.93
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-5.5685
PM7_Electronigativity_ev	5.5685
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	3.288598181143281
OPENEYE_Name	(2~{R},3~{S},5~{S},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-one
SMILES	C1(=O)C(C(OC(C1O)OC2C(C(C(OC2CO)O)O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H](C(=O)[C@H]1O)O)O)O
InChI	1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2
InChI_3D	1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11-,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,2,1,4,6,3,5,10,9,21,22,16,13,18,19,17,20,15,14,23/rA:43cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s5;s3;s6;s7;s8;d1;s7s9;s8s10;s2;s3;s4;s6;s10;s11;s12;s5s9;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6828,3.5806,0;1.8182,4.0831,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;1.2288,6.7339,0;0,-1,0;0,2.0104,0;2.6946,5.5909,0;-1.2077,-.4429,0;2.5912,.7997,0;3.7985,2.2323,0;5.2786,4.365,0;3.9103,6.0144,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;-1.36,.5838,0;1.0376,.0273,0;2.3595,3.1991,0;1.3262,4.1724,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;-1.6999,-.5306,0;2.9122,.4164,0;3.6242,1.7637,0;5.5974,3.9798,0;3.5927,6.4006,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	ChEBI27571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27571.sdf