CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28309_s0 (8145)

Formula C₁₀H₁₈O₉

MW 282.25

InChIKey LGQKSQQRKHFMLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.5

logP -4.119

PSA 149.07

MR 56.1818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.81066

PM7_Total_Energy_ev -4128.62526

PM7_Electronic_Energy_ev -27340.26829

PM7_Dipole_Debye 2.17713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev 0.585

PM7_COSMO_Area_square_ang 270.99

PM7_COSMO_Volue_cubic_ang 305.61

PM7_Electron_Affinity_ev -0.585

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 10.835

PM7_Global_Hardness_ev 5.4175

PM7_Global_Softness_ev 0.18458698661744347

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.354375

PM7_Electrophilicity_ev 2.155335140747577

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-[(3~{R},4~{R},5~{R},6~{S})-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O

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

InChI 1/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2

InChI_3D 1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,13,14,15,17,16,18,11,12,19/rA:37cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s7;s2s9;s1s10;s3;s5;s6;s7;s8;s9;s4s10;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;/rC:-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6828,3.5806,0;.8675,.4975,0;3.5532,4.073,0;3.5591,5.0781,0;.8675,1.5027,0;2.6946,5.5909,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3314,5.0034,0;1.654,5.5585,0;-1.36,.5838,0;1.3262,4.1724,0;-.321,-.3833,0;2.3595,3.1991,0;1.0376,.0273,0;3.7205,3.6018,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6243,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;

Duplicates ChEBI28309_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28309_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28309_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28309_s0.sdf

Formula	C₁₀H₁₈O₉
MW	282.25
InChIKey	LGQKSQQRKHFMLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.5
logP	-4.119
PSA	149.07
MR	56.1818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.81066
PM7_Total_Energy_ev	-4128.62526
PM7_Electronic_Energy_ev	-27340.26829
PM7_Dipole_Debye	2.17713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	0.585
PM7_COSMO_Area_square_ang	270.99
PM7_COSMO_Volue_cubic_ang	305.61
PM7_Electron_Affinity_ev	-0.585
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	10.835
PM7_Global_Hardness_ev	5.4175
PM7_Global_Softness_ev	0.18458698661744347
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.354375
PM7_Electrophilicity_ev	2.155335140747577
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-[(3~{R},4~{R},5~{R},6~{S})-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2
InChI_3D	1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,13,14,15,17,16,18,11,12,19/rA:37cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s7;s2s9;s1s10;s3;s5;s6;s7;s8;s9;s4s10;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;/rC:-.8675,1.5027,0;1.8241,5.0883,0;-.8675,.4975,0;1.8182,4.0831,0;;2.6828,3.5806,0;.8675,.4975,0;3.5532,4.073,0;3.5591,5.0781,0;.8675,1.5027,0;2.6946,5.5909,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3314,5.0034,0;1.654,5.5585,0;-1.36,.5838,0;1.3262,4.1724,0;-.321,-.3833,0;2.3595,3.1991,0;1.0376,.0273,0;3.7205,3.6018,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6243,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;
Duplicates	ChEBI28309_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28309_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28309_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28309_s0.sdf