CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16751_s0 (5868)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey WOHYVFWWTVNXTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.17

logP -5.394

PSA 189.53

MR 68.1954

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.26582

PM7_Total_Energy_ev -5018.66043

PM7_Electronic_Energy_ev -38847.01141

PM7_Dipole_Debye 7.66169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev 0.73

PM7_COSMO_Area_square_ang 301.9

PM7_COSMO_Volue_cubic_ang 373.18

PM7_Electron_Affinity_ev -0.73

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 1.9744430865592917

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol

SMILES C1(C(C(OC1CO)(COC2(C(C(C(O2)CO)O)O)CO)O)O)O

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

InChI 1/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2

InChI_3D 1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-/m1/s1

AuxInfo 1/0/N:9,10,12,11,5,6,1,2,3,4,7,8,20,21,22,15,16,17,18,19,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s7;s6s8;s1;s2;s3;s4;s7;s9;s10;s12;s8s11;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;2.3815,5.6024,0;1.0015,0,0;2.2775,4.6064,0;-.3065,.9518,0;3.36,5.8084,0;1.3133,.9518,0;3.1918,4.1974,0;-1.1837,2.4661,0;4.9572,6.5236,0;1.8142,1.8173,0;4.0005,3.6093,0;.5008,1.5426,0;3.8637,4.9441,0;.1814,-1.7406,0;.6315,5.6028,0;1.9793,-.2095,0;1.9676,3.6556,0;2.9108,.2372,0;-1.6849,3.3314,0;5.8699,6.9322,0;4.8093,3.0212,0;2.3151,2.6828,0;-.4893,-.1031,0;2.3298,6.0998,0;.9488,-.4972,0;1.7884,4.7104,0;-.7634,.7487,0;3.2054,6.284,0;-1.6163,2.2155,0;-.751,2.7167,0;4.7529,6.9799,0;5.1615,6.0672,0;1.3815,2.0678,0;2.247,1.5668,0;4.2946,4.0137,0;3.7065,3.2049,0;-.2234,-2.0341,0;.3816,6.0359,0;2.1331,-.6853,0;1.4784,3.5521,0;3.3158,.5304,0;-2.1849,3.3307,0;5.9211,7.4296,0;5.2662,3.2244,0;

Duplicates ChEBI16751_s0;ChEBI146129

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16751_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16751_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16751_s0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	WOHYVFWWTVNXTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.17
logP	-5.394
PSA	189.53
MR	68.1954
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.26582
PM7_Total_Energy_ev	-5018.66043
PM7_Electronic_Energy_ev	-38847.01141
PM7_Dipole_Debye	7.66169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	0.73
PM7_COSMO_Area_square_ang	301.9
PM7_COSMO_Volue_cubic_ang	373.18
PM7_Electron_Affinity_ev	-0.73
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	1.9744430865592917
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1CO)(COC2(C(C(C(O2)CO)O)O)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2
InChI_3D	1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-/m1/s1
AuxInfo	1/0/N:9,10,12,11,5,6,1,2,3,4,7,8,20,21,22,15,16,17,18,19,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s7;s6s8;s1;s2;s3;s4;s7;s9;s10;s12;s8s11;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;2.3815,5.6024,0;1.0015,0,0;2.2775,4.6064,0;-.3065,.9518,0;3.36,5.8084,0;1.3133,.9518,0;3.1918,4.1974,0;-1.1837,2.4661,0;4.9572,6.5236,0;1.8142,1.8173,0;4.0005,3.6093,0;.5008,1.5426,0;3.8637,4.9441,0;.1814,-1.7406,0;.6315,5.6028,0;1.9793,-.2095,0;1.9676,3.6556,0;2.9108,.2372,0;-1.6849,3.3314,0;5.8699,6.9322,0;4.8093,3.0212,0;2.3151,2.6828,0;-.4893,-.1031,0;2.3298,6.0998,0;.9488,-.4972,0;1.7884,4.7104,0;-.7634,.7487,0;3.2054,6.284,0;-1.6163,2.2155,0;-.751,2.7167,0;4.7529,6.9799,0;5.1615,6.0672,0;1.3815,2.0678,0;2.247,1.5668,0;4.2946,4.0137,0;3.7065,3.2049,0;-.2234,-2.0341,0;.3816,6.0359,0;2.1331,-.6853,0;1.4784,3.5521,0;3.3158,.5304,0;-2.1849,3.3307,0;5.9211,7.4296,0;5.2662,3.2244,0;
Duplicates	ChEBI16751_s0;ChEBI146129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16751_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16751_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16751_s0.sdf