CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17505 (6423)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey VCWMRQDBPZKXKG-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 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.36

logP -6.0104

PSA 200.53

MR 68.1962

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.93344

PM7_Total_Energy_ev -5019.51429

PM7_Electronic_Energy_ev -37801.4998

PM7_Dipole_Debye 3.6915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.683

PM7_LUMO_Energy_ev 0.851

PM7_COSMO_Area_square_ang 307.61

PM7_COSMO_Volue_cubic_ang 371.29

PM7_Electron_Affinity_ev -0.851

PM7_Ionization_Energy_ev 10.683

PM7_Energy_Gap_ev 11.534

PM7_Global_Hardness_ev 5.767

PM7_Global_Softness_ev 0.17340038148083925

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.44175

PM7_Electrophilicity_ev 2.0952883648344027

OPENEYE_Name (1~{S},2~{S},4~{R},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol

SMILES C1(C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2

InChI_3D 1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1

AuxInfo 1/0/N:12,10,8,6,1,2,3,4,5,9,7,11,22,20,19,14,15,16,17,18,21,13,23/E:(6,7)(8,9)(17,18)(19,20)/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s5;s6;s6;s8;s9;s10;s10s11;s1;s2;s3;s4;s5;s6;s8;s9;s12;s7s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:3.5652,5.078,0;3.5622,4.078,0;2.7036,5.5857,0;2.6887,3.5806,0;1.8301,5.0882,0;;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;4.175,6.7184,0;5.2868,4.3751,0;1.5879,6.9339,0;3.8083,2.2356,0;.1038,4.8013,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;4.0571,4.9888,0;3.7309,3.6073,0;3.0279,5.9662,0;2.3665,3.1982,0;1.6628,5.5594,0;-.321,-.3833,0;1.3265,4.1738,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.668,6.8018,0;5.6067,3.9908,0;1.7621,7.4026,0;3.6354,1.7664,0;-.2139,5.1875,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI17505;ChEBI88379_m1;ChEBI133330;ChEBI156276;ChEBI182028_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17505.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	VCWMRQDBPZKXKG-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	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.36
logP	-6.0104
PSA	200.53
MR	68.1962
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.93344
PM7_Total_Energy_ev	-5019.51429
PM7_Electronic_Energy_ev	-37801.4998
PM7_Dipole_Debye	3.6915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.683
PM7_LUMO_Energy_ev	0.851
PM7_COSMO_Area_square_ang	307.61
PM7_COSMO_Volue_cubic_ang	371.29
PM7_Electron_Affinity_ev	-0.851
PM7_Ionization_Energy_ev	10.683
PM7_Energy_Gap_ev	11.534
PM7_Global_Hardness_ev	5.767
PM7_Global_Softness_ev	0.17340038148083925
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.44175
PM7_Electrophilicity_ev	2.0952883648344027
OPENEYE_Name	(1~{S},2~{S},4~{R},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES	C1(C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2
InChI_3D	1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1
AuxInfo	1/0/N:12,10,8,6,1,2,3,4,5,9,7,11,22,20,19,14,15,16,17,18,21,13,23/E:(6,7)(8,9)(17,18)(19,20)/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s5;s6;s6;s8;s9;s10;s10s11;s1;s2;s3;s4;s5;s6;s8;s9;s12;s7s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:3.5652,5.078,0;3.5622,4.078,0;2.7036,5.5857,0;2.6887,3.5806,0;1.8301,5.0882,0;;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;4.175,6.7184,0;5.2868,4.3751,0;1.5879,6.9339,0;3.8083,2.2356,0;.1038,4.8013,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;4.0571,4.9888,0;3.7309,3.6073,0;3.0279,5.9662,0;2.3665,3.1982,0;1.6628,5.5594,0;-.321,-.3833,0;1.3265,4.1738,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.668,6.8018,0;5.6067,3.9908,0;1.7621,7.4026,0;3.6354,1.7664,0;-.2139,5.1875,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI17505;ChEBI88379_m1;ChEBI133330;ChEBI156276;ChEBI182028_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17505.sdf