CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189121_s0 (103367)

Formula C₁₃H₁₈O₈

MW 302.28

InChIKey SJBWDSQCMPAGHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP -1.4205

PSA 128.84

MR 69.1022

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.50183

PM7_Total_Energy_ev -4201.41916

PM7_Electronic_Energy_ev -28981.57966

PM7_Dipole_Debye 1.92448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 296.38

PM7_COSMO_Volue_cubic_ang 336.76

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 2.193592245419685

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

SMILES c1c(cc(cc1OC2C(C(C(C(O2)CO)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3

InChI_3D 1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12+,13-/m1/s1

AuxInfo 1/0/N:12,2,1,3,13,4,6,5,10,8,7,9,11,19,15,17,16,18,21,20,14/rA:39cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;s9;;s10;s10s11;s4;s7;s8;s9;s13;s5s11;s6s12;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:2.5458,3.5487,0;4.1748,2.9511,0;2.8429,1.8392,0;3.5305,3.7227,0;2.1987,2.6108,0;3.8342,2.0054,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4603,1.409,0;-1.4725,3.1448,0;0,2.0104,0;3.8735,4.6621,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4751,1.2378,0;2.2253,3.9325,0;4.6671,3.0382,0;2.6694,1.3703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.3747,1.9016,0;5.5459,.9164,0;5.953,1.4946,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5525,5.0454,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI189121_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189121_s0.sdf

Formula	C₁₃H₁₈O₈
MW	302.28
InChIKey	SJBWDSQCMPAGHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	-1.4205
PSA	128.84
MR	69.1022
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.50183
PM7_Total_Energy_ev	-4201.41916
PM7_Electronic_Energy_ev	-28981.57966
PM7_Dipole_Debye	1.92448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	296.38
PM7_COSMO_Volue_cubic_ang	336.76
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	2.193592245419685
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-(3-hydroxy-5-methoxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(cc1OC2C(C(C(C(O2)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3
InChI_3D	1S/C13H18O8/c1-19-7-2-6(15)3-8(4-7)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12+,13-/m1/s1
AuxInfo	1/0/N:12,2,1,3,13,4,6,5,10,8,7,9,11,19,15,17,16,18,21,20,14/rA:39cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;s9;;s10;s10s11;s4;s7;s8;s9;s13;s5s11;s6s12;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s19;/rC:2.5458,3.5487,0;4.1748,2.9511,0;2.8429,1.8392,0;3.5305,3.7227,0;2.1987,2.6108,0;3.8342,2.0054,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4603,1.409,0;-1.4725,3.1448,0;0,2.0104,0;3.8735,4.6621,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4751,1.2378,0;2.2253,3.9325,0;4.6671,3.0382,0;2.6694,1.3703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.3747,1.9016,0;5.5459,.9164,0;5.953,1.4946,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5525,5.0454,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI189121_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189121_s0.sdf