CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193196_s0 (106573)

Formula C₁₁H₁₈O₁₀

MW 310.26

InChIKey LLXHZJJMURKRDD-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3

logP -3.5873

PSA 173.98

MR 62.5678

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.68177

PM7_Total_Energy_ev -4547.24475

PM7_Electronic_Energy_ev -32141.0123

PM7_Dipole_Debye 5.16761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev 0.314

PM7_COSMO_Area_square_ang 283.79

PM7_COSMO_Volue_cubic_ang 336.28

PM7_Electron_Affinity_ev -0.314

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 10.894

PM7_Global_Hardness_ev 5.447

PM7_Global_Softness_ev 0.18358729575913346

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.36175

PM7_Electrophilicity_ev 2.4185504865063336

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-2-methyl-propanoyl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC(=O)C(C)(CO)CO)O)O)O)O

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

InChI 1/C11H18O10/c1-11(2-12,3-13)10(19)21-9-6(16)4(14)5(15)7(20-9)8(17)18/h4-7,9,12-16H,2-3H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C11H18O10/c1-11(2-12,3-13)10(19)21-9-6(16)4(14)5(15)7(20-9)8(17)18/h4-7,9,12-16H,2-3H2,1H3,(H,17,18)/t4-,5+,6+,7+,9-/m1/s1

AuxInfo 1/1/N:8,9,10,5,4,6,3,1,7,2,11,19,20,17,16,18,12,15,13,14,21/E:(2,3)(12,13)(17,18)/F:8,9,10,5,4,6,3,1,7,2,11,19,20,17,16,18,15,12,13,14,21/E:(2,3)(12,13)/rA:39cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;;;s2s8s9s10;d1;d2;s3s7;s1;s4;s5;s6;s9;s10;s2s7;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;/rC:-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2649,5.0863,0;1.8575,3.8022,0;-.0192,4.4937,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.7958,3.4565,0;-.9575,4.8394,0;1.2132,2.441,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.7957,5.2591,0;1.734,4.9134,0;1.4377,5.5555,0;2.0304,4.2714,0;1.6846,3.3331,0;-.192,4.0245,0;.1537,4.9628,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;3.1801,3.7764,0;-1.3418,4.5195,0;

Duplicates ChEBI193196_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193196_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193196_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193196_s0.sdf

Formula	C₁₁H₁₈O₁₀
MW	310.26
InChIKey	LLXHZJJMURKRDD-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3
logP	-3.5873
PSA	173.98
MR	62.5678
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.68177
PM7_Total_Energy_ev	-4547.24475
PM7_Electronic_Energy_ev	-32141.0123
PM7_Dipole_Debye	5.16761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	0.314
PM7_COSMO_Area_square_ang	283.79
PM7_COSMO_Volue_cubic_ang	336.28
PM7_Electron_Affinity_ev	-0.314
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	10.894
PM7_Global_Hardness_ev	5.447
PM7_Global_Softness_ev	0.18358729575913346
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.36175
PM7_Electrophilicity_ev	2.4185504865063336
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-2-methyl-propanoyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC(=O)C(C)(CO)CO)O)O)O)O
Canonical_SMILES	OCC(C(=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)(CO)C
InChI	1/C11H18O10/c1-11(2-12,3-13)10(19)21-9-6(16)4(14)5(15)7(20-9)8(17)18/h4-7,9,12-16H,2-3H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C11H18O10/c1-11(2-12,3-13)10(19)21-9-6(16)4(14)5(15)7(20-9)8(17)18/h4-7,9,12-16H,2-3H2,1H3,(H,17,18)/t4-,5+,6+,7+,9-/m1/s1
AuxInfo	1/1/N:8,9,10,5,4,6,3,1,7,2,11,19,20,17,16,18,12,15,13,14,21/E:(2,3)(12,13)(17,18)/F:8,9,10,5,4,6,3,1,7,2,11,19,20,17,16,18,15,12,13,14,21/E:(2,3)(12,13)/rA:39cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;;;s2s8s9s10;d1;d2;s3s7;s1;s4;s5;s6;s9;s10;s2s7;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;/rC:-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2649,5.0863,0;1.8575,3.8022,0;-.0192,4.4937,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.7958,3.4565,0;-.9575,4.8394,0;1.2132,2.441,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.7957,5.2591,0;1.734,4.9134,0;1.4377,5.5555,0;2.0304,4.2714,0;1.6846,3.3331,0;-.192,4.0245,0;.1537,4.9628,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;3.1801,3.7764,0;-1.3418,4.5195,0;
Duplicates	ChEBI193196_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193196_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193196_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193196_s0.sdf