CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4125 (1660)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey IDZUORIWVBRHPH-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 3

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 -3.51

logP -5.394

PSA 189.53

MR 68.1954

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.36956

PM7_Total_Energy_ev -5018.52964

PM7_Electronic_Energy_ev -37244.33567

PM7_Dipole_Debye 2.361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev 1.223

PM7_COSMO_Area_square_ang 323.23

PM7_COSMO_Volue_cubic_ang 381.28

PM7_Electron_Affinity_ev -1.223

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 11.352

PM7_Global_Hardness_ev 5.676

PM7_Global_Softness_ev 0.17618040873854826

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.419

PM7_Electrophilicity_ev 1.74675907329105

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

SMILES C1(C(C(OC1CO)(COCC2C(C(C(O2)(CO)O)O)O)O)O)O

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

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

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

AuxInfo 1/0/N:9,10,11,12,5,6,1,2,4,3,7,8,21,22,15,16,18,17,19,20,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s4;s3;s5;s6;s7;s8;s5s8;s6s7;s1;s2;s3;s4;s7;s8;s9;s11;s10s12;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;4.3656,5.8026,0;1.0015,0,0;3.867,6.6711,0;-.3065,.9518,0;3.6927,5.0629,0;2.8863,6.4677,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;1.8863,6.4712,0;1.8142,1.8173,0;.5008,1.5426,0;2.7784,5.4689,0;.1814,-1.7406,0;5.7848,6.8264,0;1.9793,-.2095,0;3.5618,7.6234,0;2.7107,8.2089,0;2.9108,.2372,0;-1.6849,3.3314,0;.8863,6.4748,0;2.3151,2.6828,0;-.4893,-.1031,0;4.6985,5.4296,0;.9488,-.4972,0;4.3244,6.873,0;-.7634,.7487,0;4.0963,4.7678,0;-1.6163,2.2155,0;-.751,2.7167,0;3.2488,3.2978,0;2.3833,3.7987,0;1.8845,5.9712,0;1.8881,6.9712,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;6.2409,6.6215,0;2.1331,-.6853,0;3.8979,7.9936,0;2.2548,8.4142,0;3.3158,.5304,0;-2.1849,3.3307,0;.6347,6.0427,0;

Duplicates ChEBI4125

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4125.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4125.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4125.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	IDZUORIWVBRHPH-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	3
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	-3.51
logP	-5.394
PSA	189.53
MR	68.1954
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.36956
PM7_Total_Energy_ev	-5018.52964
PM7_Electronic_Energy_ev	-37244.33567
PM7_Dipole_Debye	2.361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	1.223
PM7_COSMO_Area_square_ang	323.23
PM7_COSMO_Volue_cubic_ang	381.28
PM7_Electron_Affinity_ev	-1.223
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	11.352
PM7_Global_Hardness_ev	5.676
PM7_Global_Softness_ev	0.17618040873854826
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.419
PM7_Electrophilicity_ev	1.74675907329105
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxymethyl]tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1CO)(COCC2C(C(C(O2)(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)COC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO
InChI	1/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2
InChI_3D	1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
AuxInfo	1/0/N:9,10,11,12,5,6,1,2,4,3,7,8,21,22,15,16,18,17,19,20,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s4;s3;s5;s6;s7;s8;s5s8;s6s7;s1;s2;s3;s4;s7;s8;s9;s11;s10s12;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;4.3656,5.8026,0;1.0015,0,0;3.867,6.6711,0;-.3065,.9518,0;3.6927,5.0629,0;2.8863,6.4677,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;1.8863,6.4712,0;1.8142,1.8173,0;.5008,1.5426,0;2.7784,5.4689,0;.1814,-1.7406,0;5.7848,6.8264,0;1.9793,-.2095,0;3.5618,7.6234,0;2.7107,8.2089,0;2.9108,.2372,0;-1.6849,3.3314,0;.8863,6.4748,0;2.3151,2.6828,0;-.4893,-.1031,0;4.6985,5.4296,0;.9488,-.4972,0;4.3244,6.873,0;-.7634,.7487,0;4.0963,4.7678,0;-1.6163,2.2155,0;-.751,2.7167,0;3.2488,3.2978,0;2.3833,3.7987,0;1.8845,5.9712,0;1.8881,6.9712,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;6.2409,6.6215,0;2.1331,-.6853,0;3.8979,7.9936,0;2.2548,8.4142,0;3.3158,.5304,0;-2.1849,3.3307,0;.6347,6.0427,0;
Duplicates	ChEBI4125
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4125.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4125.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4125.sdf