CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17765 (6611)

Formula C₉H₁₈O₈

MW 254.24

InChIKey AQTKXCPRNZDOJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.03

logP -3.8439

PSA 139.84

MR 52.4038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.06451

PM7_Total_Energy_ev -3710.29059

PM7_Electronic_Energy_ev -23589.05369

PM7_Dipole_Debye 2.90951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev 1.143

PM7_COSMO_Area_square_ang 261.12

PM7_COSMO_Volue_cubic_ang 289.86

PM7_Electron_Affinity_ev -1.143

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 11.377

PM7_Global_Hardness_ev 5.6885

PM7_Global_Softness_ev 0.17579326711786938

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.422125

PM7_Electrophilicity_ev 1.8160824690164368

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC(CO)CO)CO)O)O

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

InChI 1/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2

InChI_3D 1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1

AuxInfo 1/0/N:7,8,6,9,4,2,1,3,5,15,16,14,12,11,13,17,10/E:(1,2)(10,11)/rA:35cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;s4s5;s1;s2;s3;s6;s7;s8;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;2.4973,3.0337,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;3.4356,2.688,0;1.2132,2.441,0;-.321,-.3833,0;-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;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;3.5205,2.1952,0;

Duplicates ChEBI17765;ChEBI82766;ChEBI111508

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17765.sdf

Formula	C₉H₁₈O₈
MW	254.24
InChIKey	AQTKXCPRNZDOJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.03
logP	-3.8439
PSA	139.84
MR	52.4038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.06451
PM7_Total_Energy_ev	-3710.29059
PM7_Electronic_Energy_ev	-23589.05369
PM7_Dipole_Debye	2.90951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	1.143
PM7_COSMO_Area_square_ang	261.12
PM7_COSMO_Volue_cubic_ang	289.86
PM7_Electron_Affinity_ev	-1.143
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	11.377
PM7_Global_Hardness_ev	5.6885
PM7_Global_Softness_ev	0.17579326711786938
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.422125
PM7_Electrophilicity_ev	1.8160824690164368
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[2-hydroxy-1-(hydroxymethyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC(CO)CO)CO)O)O
Canonical_SMILES	OCC(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO
InChI	1/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2
InChI_3D	1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1
AuxInfo	1/0/N:7,8,6,9,4,2,1,3,5,15,16,14,12,11,13,17,10/E:(1,2)(10,11)/rA:35cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;s4s5;s1;s2;s3;s6;s7;s8;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;2.4973,3.0337,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;3.4356,2.688,0;1.2132,2.441,0;-.321,-.3833,0;-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;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;3.5205,2.1952,0;
Duplicates	ChEBI17765;ChEBI82766;ChEBI111508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17765.sdf