CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16220 (5475)

Formula C₁₆H₂₂O₈

MW 342.35

InChIKey SFLMUHDGSQZDOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -1.1206

PSA 128.84

MR 83.139

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.98037

PM7_Total_Energy_ev -4623.07675

PM7_Electronic_Energy_ev -34224.14534

PM7_Dipole_Debye 2.97416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 347.72

PM7_COSMO_Volue_cubic_ang 396.01

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.472739360444497

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C=CCO)OC)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3

InChI_3D 1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

AuxInfo 1/0/N:14,8,7,1,2,15,3,16,4,5,6,12,10,9,11,13,21,22,19,18,20,24,23,17/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s9;s9;s10;s11;;s8;s12;s12s13;s9;s10;s11;s15;s16;s5s13;s6s14;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/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;5.1625,3.1078,0;5.5123,4.0447,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9199,4.1586,0;6.4985,4.2101,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.4847,4.3755,0;-1.8182,4.0831,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;6.4158,4.7032,0;6.5812,3.717,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.6597,4.8439,0;-2.311,4.168,0;

Duplicates ChEBI16220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16220.sdf

Formula	C₁₆H₂₂O₈
MW	342.35
InChIKey	SFLMUHDGSQZDOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-1.1206
PSA	128.84
MR	83.139
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.98037
PM7_Total_Energy_ev	-4623.07675
PM7_Electronic_Energy_ev	-34224.14534
PM7_Dipole_Debye	2.97416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	347.72
PM7_COSMO_Volue_cubic_ang	396.01
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.472739360444497
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[(~{E})-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C=CCO)OC)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3
InChI_3D	1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:14,8,7,1,2,15,3,16,4,5,6,12,10,9,11,13,21,22,19,18,20,24,23,17/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s9;s9;s10;s11;;s8;s12;s12s13;s9;s10;s11;s15;s16;s5s13;s6s14;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/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;5.1625,3.1078,0;5.5123,4.0447,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9199,4.1586,0;6.4985,4.2101,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.4847,4.3755,0;-1.8182,4.0831,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;6.4158,4.7032,0;6.5812,3.717,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.6597,4.8439,0;-2.311,4.168,0;
Duplicates	ChEBI16220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16220.sdf