CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182561_s0 (97618)

Formula C₁₅H₂₂O₉

MW 346.33

InChIKey VZSGMNVXQXYFPI-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 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -1.2741

PSA 138.07

MR 79.9602

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.3252

PM7_Total_Energy_ev -4795.68306

PM7_Electronic_Energy_ev -34783.58203

PM7_Dipole_Debye 1.74935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 352.47

PM7_COSMO_Volue_cubic_ang 382.5

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.1789563882063883

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

SMILES c1c(cc(c(c1OC)O)OC)COC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCc2cc(OC)c(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H22O9/c1-21-8-3-7(4-9(22-2)11(8)17)6-23-15-14(20)13(19)12(18)10(5-16)24-15/h3-4,10,12-20H,5-6H2,1-2H3

InChI_3D 1S/C15H22O9/c1-21-8-3-7(4-9(22-2)11(8)17)6-23-15-14(20)13(19)12(18)10(5-16)24-15/h3-4,10,12-20H,5-6H2,1-2H3/t10-,12-,13+,14+,15-/m1/s1

AuxInfo 1/0/N:12,13,1,2,15,14,3,4,5,10,6,8,7,9,11,21,17,19,18,20,22,23,24,16/E:(1,2)(3,4)(8,9)(21,22)/rA:46cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;s7;s8;s9;;;s3;s10;s10s11;s6;s7;s8;s9;s15;s4s12;s5s13;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:2.8906,4.4846,0;1.2626,5.0845,0;1.9046,4.3177,0;3.2382,5.4279,0;1.6101,6.0277,0;2.5997,6.2042,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8616,4.8243,0;1.311,7.7337,0;1.5589,3.3794,0;-1.4725,3.1448,0;0,2.0104,0;2.9454,7.1425,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;4.2241,5.5947,0;.9681,6.7943,0;1.2132,2.441,0;3.21,4.0999,0;.77,4.9989,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4764,4.5055,0;5.2469,5.143,0;5.1804,4.439,0;1.7807,7.5622,0;.8414,7.9052,0;1.4825,8.2034,0;1.0898,3.5522,0;2.0281,3.2065,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4381,7.2274,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182561_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182561_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182561_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182561_s0.sdf

Formula	C₁₅H₂₂O₉
MW	346.33
InChIKey	VZSGMNVXQXYFPI-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	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-1.2741
PSA	138.07
MR	79.9602
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.3252
PM7_Total_Energy_ev	-4795.68306
PM7_Electronic_Energy_ev	-34783.58203
PM7_Dipole_Debye	1.74935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	352.47
PM7_COSMO_Volue_cubic_ang	382.5
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.1789563882063883
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(4-hydroxy-3,5-dimethoxy-phenyl)methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC)O)OC)COC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2cc(OC)c(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H22O9/c1-21-8-3-7(4-9(22-2)11(8)17)6-23-15-14(20)13(19)12(18)10(5-16)24-15/h3-4,10,12-20H,5-6H2,1-2H3
InChI_3D	1S/C15H22O9/c1-21-8-3-7(4-9(22-2)11(8)17)6-23-15-14(20)13(19)12(18)10(5-16)24-15/h3-4,10,12-20H,5-6H2,1-2H3/t10-,12-,13+,14+,15-/m1/s1
AuxInfo	1/0/N:12,13,1,2,15,14,3,4,5,10,6,8,7,9,11,21,17,19,18,20,22,23,24,16/E:(1,2)(3,4)(8,9)(21,22)/rA:46cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;s7;s8;s9;;;s3;s10;s10s11;s6;s7;s8;s9;s15;s4s12;s5s13;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:2.8906,4.4846,0;1.2626,5.0845,0;1.9046,4.3177,0;3.2382,5.4279,0;1.6101,6.0277,0;2.5997,6.2042,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8616,4.8243,0;1.311,7.7337,0;1.5589,3.3794,0;-1.4725,3.1448,0;0,2.0104,0;2.9454,7.1425,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;4.2241,5.5947,0;.9681,6.7943,0;1.2132,2.441,0;3.21,4.0999,0;.77,4.9989,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4764,4.5055,0;5.2469,5.143,0;5.1804,4.439,0;1.7807,7.5622,0;.8414,7.9052,0;1.4825,8.2034,0;1.0898,3.5522,0;2.0281,3.2065,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4381,7.2274,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182561_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182561_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182561_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182561_s0.sdf