CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6435 (2829)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey FEXBYMWJVRXRSN-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 -459.04585

PM7_Total_Energy_ev -5018.48018

PM7_Electronic_Energy_ev -38220.45187

PM7_Dipole_Debye 3.41774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.262

PM7_LUMO_Energy_ev 1.156

PM7_COSMO_Area_square_ang 309.87

PM7_COSMO_Volue_cubic_ang 380.82

PM7_Electron_Affinity_ev -1.156

PM7_Ionization_Energy_ev 10.262

PM7_Energy_Gap_ev 11.418

PM7_Global_Hardness_ev 5.709

PM7_Global_Softness_ev 0.17516202487300753

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.42725

PM7_Electrophilicity_ev 1.8155376598353477

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

SMILES C1(C(C(OC1COC2(C(C(C(O2)CO)O)O)CO)(CO)O)O)O

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

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

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

AuxInfo 1/0/N:9,10,11,12,5,6,2,1,3,4,7,8,20,21,22,16,15,17,18,19,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s1;s3;s4;s5;s6;s7;s8;s6s7;s5s8;s1;s2;s3;s4;s7;s9;s11;s12;s8s10;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-4.184,4.8425,0;1.0015,0,0;-3.3719,4.2564,0;-3.8755,5.7937,0;-.3065,.9518,0;1.3133,.9518,0;-2.562,4.8457,0;-3.7006,7.5349,0;-1.1837,2.4661,0;1.8142,1.8173,0;-1.6494,5.2544,0;.5008,1.5426,0;-2.8751,5.8003,0;.1814,-1.7406,0;-5.0555,3.325,0;1.9793,-.2095,0;-2.7016,3.5143,0;2.9108,.2372,0;-3.6006,8.5299,0;2.3151,2.6828,0;-.7367,5.663,0;-1.6849,3.3314,0;-.4893,-.1031,0;-4.641,5.0452,0;.9488,-.4972,0;-3.7056,3.884,0;-4.3648,5.8964,0;-.7634,.7487,0;-4.198,7.5849,0;-3.2031,7.4849,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-1.8537,5.7107,0;-1.445,4.798,0;-.2234,-2.0341,0;-5.5555,3.3238,0;2.1331,-.6853,0;-2.8554,3.0385,0;3.3158,.5304,0;-4.0064,8.8219,0;2.0656,3.1161,0;-.6854,6.1604,0;

Duplicates ChEBI6435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6435.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	FEXBYMWJVRXRSN-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	-459.04585
PM7_Total_Energy_ev	-5018.48018
PM7_Electronic_Energy_ev	-38220.45187
PM7_Dipole_Debye	3.41774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.262
PM7_LUMO_Energy_ev	1.156
PM7_COSMO_Area_square_ang	309.87
PM7_COSMO_Volue_cubic_ang	380.82
PM7_Electron_Affinity_ev	-1.156
PM7_Ionization_Energy_ev	10.262
PM7_Energy_Gap_ev	11.418
PM7_Global_Hardness_ev	5.709
PM7_Global_Softness_ev	0.17516202487300753
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.42725
PM7_Electrophilicity_ev	1.8155376598353477
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-5-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-2-(hydroxymethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1COC2(C(C(C(O2)CO)O)O)CO)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO
InChI	1/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2
InChI_3D	1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
AuxInfo	1/0/N:9,10,11,12,5,6,2,1,3,4,7,8,20,21,22,16,15,17,18,19,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s1;s3;s4;s5;s6;s7;s8;s6s7;s5s8;s1;s2;s3;s4;s7;s9;s11;s12;s8s10;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-4.184,4.8425,0;1.0015,0,0;-3.3719,4.2564,0;-3.8755,5.7937,0;-.3065,.9518,0;1.3133,.9518,0;-2.562,4.8457,0;-3.7006,7.5349,0;-1.1837,2.4661,0;1.8142,1.8173,0;-1.6494,5.2544,0;.5008,1.5426,0;-2.8751,5.8003,0;.1814,-1.7406,0;-5.0555,3.325,0;1.9793,-.2095,0;-2.7016,3.5143,0;2.9108,.2372,0;-3.6006,8.5299,0;2.3151,2.6828,0;-.7367,5.663,0;-1.6849,3.3314,0;-.4893,-.1031,0;-4.641,5.0452,0;.9488,-.4972,0;-3.7056,3.884,0;-4.3648,5.8964,0;-.7634,.7487,0;-4.198,7.5849,0;-3.2031,7.4849,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-1.8537,5.7107,0;-1.445,4.798,0;-.2234,-2.0341,0;-5.5555,3.3238,0;2.1331,-.6853,0;-2.8554,3.0385,0;3.3158,.5304,0;-4.0064,8.8219,0;2.0656,3.1161,0;-.6854,6.1604,0;
Duplicates	ChEBI6435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6435.sdf