CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4117 (1659)

Formula C₁₂H₂₀O₁₀

MW 324.28

InChIKey KSRQDWNGXKYIDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.34

logP -4.3484

PSA 158.3

MR 64.8428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.04766

PM7_Total_Energy_ev -4695.87719

PM7_Electronic_Energy_ev -35099.69344

PM7_Dipole_Debye 4.70419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.112

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 295.89

PM7_COSMO_Volue_cubic_ang 350.88

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 10.112

PM7_Energy_Gap_ev 10.97

PM7_Global_Hardness_ev 5.485

PM7_Global_Softness_ev 0.18231540565177756

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.37125

PM7_Electrophilicity_ev 1.9516070191431176

OPENEYE_Name (2~{S},3'~{S},4'~{S},4~{a}~{R},5'~{R},6~{R},7~{R},7~{a}~{S})-4~{a},5',6-tris(hydroxymethyl)spiro[3,6,7,7~{a}-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-tetrahydrofuran]-3',4',7-triol

SMILES C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O

Canonical_SMILES OC[C@H]1O[C@@]2([C@H]([C@@H]1O)O[C@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO)CO

InChI 1/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2

InChI_3D 1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:11,10,12,1,7,6,4,3,5,2,9,8,21,20,22,18,17,19,13,16,15,14/rA:42cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s4;s1s5;s2;s6;s7;s9;s1s9;s2s8;s7s8;s6s9;s3;s4;s5;s10;s11;s12;s1;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;/rC:;1,-1.7321,0;1.6691,-2.4752,0;-2.0388,-1.366,0;-1.0878,-1.675,0;2.5827,-2.0685,0;-2.0388,-.366,0;-.5,-.866,0;1.5,-.866,0;4.2944,-1.7046,0;-2.4027,1.3457,0;2.5286,.5498,0;1,0,0;0,-1.7321,0;-1.0878,-.057,0;2.4781,-1.0739,0;2.5441,-3.9907,0;-2.4027,-3.0778,0;.4278,-2.55,0;5.2726,-1.4967,0;-2.6106,2.3239,0;3.1164,1.3588,0;-.4698,.171,0;.0868,.4924,0;.75,-1.299,0;1.2646,-2.7691,0;-2.5361,-1.3138,0;-1.2912,-2.1318,0;2.7372,-2.544,0;-2.5361,-.4183,0;4.1905,-1.2155,0;4.3984,-2.1937,0;-2.8918,1.2418,0;-1.9136,1.4497,0;2.1241,.8436,0;2.9331,.2559,0;2.2941,-4.4238,0;-2.8782,-3.2323,0;.4278,-3.05,0;5.4271,-1.0212,0;-3.0861,2.4784,0;2.913,1.8155,0;

Duplicates ChEBI4117;ChEBI192285

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4117.sdf

Formula	C₁₂H₂₀O₁₀
MW	324.28
InChIKey	KSRQDWNGXKYIDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.34
logP	-4.3484
PSA	158.3
MR	64.8428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.04766
PM7_Total_Energy_ev	-4695.87719
PM7_Electronic_Energy_ev	-35099.69344
PM7_Dipole_Debye	4.70419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.112
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	295.89
PM7_COSMO_Volue_cubic_ang	350.88
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	10.112
PM7_Energy_Gap_ev	10.97
PM7_Global_Hardness_ev	5.485
PM7_Global_Softness_ev	0.18231540565177756
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.37125
PM7_Electrophilicity_ev	1.9516070191431176
OPENEYE_Name	(2~{S},3'~{S},4'~{S},4~{a}~{R},5'~{R},6~{R},7~{R},7~{a}~{S})-4~{a},5',6-tris(hydroxymethyl)spiro[3,6,7,7~{a}-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-tetrahydrofuran]-3',4',7-triol
SMILES	C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O
Canonical_SMILES	OC[C@H]1O[C@@]2([C@H]([C@@H]1O)O[C@]1(CO2)O[C@@H]([C@H]([C@@H]1O)O)CO)CO
InChI	1/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2
InChI_3D	1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:11,10,12,1,7,6,4,3,5,2,9,8,21,20,22,18,17,19,13,16,15,14/rA:42cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s3;s4;s1s5;s2;s6;s7;s9;s1s9;s2s8;s7s8;s6s9;s3;s4;s5;s10;s11;s12;s1;s1;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;/rC:;1,-1.7321,0;1.6691,-2.4752,0;-2.0388,-1.366,0;-1.0878,-1.675,0;2.5827,-2.0685,0;-2.0388,-.366,0;-.5,-.866,0;1.5,-.866,0;4.2944,-1.7046,0;-2.4027,1.3457,0;2.5286,.5498,0;1,0,0;0,-1.7321,0;-1.0878,-.057,0;2.4781,-1.0739,0;2.5441,-3.9907,0;-2.4027,-3.0778,0;.4278,-2.55,0;5.2726,-1.4967,0;-2.6106,2.3239,0;3.1164,1.3588,0;-.4698,.171,0;.0868,.4924,0;.75,-1.299,0;1.2646,-2.7691,0;-2.5361,-1.3138,0;-1.2912,-2.1318,0;2.7372,-2.544,0;-2.5361,-.4183,0;4.1905,-1.2155,0;4.3984,-2.1937,0;-2.8918,1.2418,0;-1.9136,1.4497,0;2.1241,.8436,0;2.9331,.2559,0;2.2941,-4.4238,0;-2.8782,-3.2323,0;.4278,-3.05,0;5.4271,-1.0212,0;-3.0861,2.4784,0;2.913,1.8155,0;
Duplicates	ChEBI4117;ChEBI192285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4117.sdf