CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181056 (96764)

Formula C₁₄H₂₀O₈

MW 316.31

InChIKey JVOQYXVFJHETKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.73

logP -1.8943

PSA 139.84

MR 73.545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.73762

PM7_Total_Energy_ev -4351.4707

PM7_Electronic_Energy_ev -30781.3418

PM7_Dipole_Debye 6.16555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 315.66

PM7_COSMO_Volue_cubic_ang 353.64

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.698327552140505

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

SMILES c1cc(c(cc1CCO)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OCCc1ccc(c(c1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2

InChI_3D 1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:1,2,12,14,3,13,4,6,5,10,8,7,9,11,21,20,16,18,17,19,22,15/rA:42cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s4;s10;s12;s10s11;s6;s7;s8;s9;s13;s14;s5s11;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s21;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1625,3.1078,0;-1.4725,3.1448,0;6.1487,3.2733,0;0,2.0104,0;1.9059,4.3255,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1349,3.4387,0;1.2132,2.441,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0797,3.601,0;5.2452,2.6147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.066,3.7664,0;6.2314,2.7802,0;1.4129,4.242,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.3098,3.9071,0;

Duplicates ChEBI181056

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181056.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181056.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181056.sdf

Formula	C₁₄H₂₀O₈
MW	316.31
InChIKey	JVOQYXVFJHETKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.73
logP	-1.8943
PSA	139.84
MR	73.545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.73762
PM7_Total_Energy_ev	-4351.4707
PM7_Electronic_Energy_ev	-30781.3418
PM7_Dipole_Debye	6.16555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	315.66
PM7_COSMO_Volue_cubic_ang	353.64
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.698327552140505
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CCO)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OCCc1ccc(c(c1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2
InChI_3D	1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:1,2,12,14,3,13,4,6,5,10,8,7,9,11,21,20,16,18,17,19,22,15/rA:42cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s4;s10;s12;s10s11;s6;s7;s8;s9;s13;s14;s5s11;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s21;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1625,3.1078,0;-1.4725,3.1448,0;6.1487,3.2733,0;0,2.0104,0;1.9059,4.3255,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1349,3.4387,0;1.2132,2.441,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0797,3.601,0;5.2452,2.6147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.066,3.7664,0;6.2314,2.7802,0;1.4129,4.242,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.3098,3.9071,0;
Duplicates	ChEBI181056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181056.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181056.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181056.sdf