CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191558_s0 (105347)

Formula C₂₃H₂₈O₁₃

MW 512.47

InChIKey DNVSCVOVXAMHOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.91

logP -0.8978

PSA 215.83

MR 119.952

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.54378

PM7_Total_Energy_ev -7040.76765

PM7_Electronic_Energy_ev -66238.62665

PM7_Dipole_Debye 8.92038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 432.2

PM7_COSMO_Volue_cubic_ang 576.94

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.5375350584307177

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-2-hydroxy-1-[(4-hydroxy-3-methoxy-phenyl)methyl]ethoxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(c(cc1CC(CO)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O)OC)O

Canonical_SMILES OC[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O

InChI 1/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3

InChI_3D 1S/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3/t12-,17+,19+,20-,21-,23+/m0/s1

AuxInfo 1/0/N:19,1,2,20,5,3,4,22,21,7,6,23,8,9,10,11,17,12,15,14,16,13,18,33,26,27,28,29,31,30,32,24,34,35,36,25/E:(6,7)(14,15)(26,27)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s3;d4;s5d8;d9s10;s6;;s14;s14;s15;s16;;s7;s17;;s20s22;d13;s17s18;s8;s9;s10;s12;s14;s15;s16;s22;s11s19;s13s21;s18s23;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.2051,3.3266,0;5.145,2.985,0;-4.1354,5.3582,0;-2.5074,5.958,0;3.6077,1.6976,0;-3.1494,5.1912,0;3.4356,2.688,0;5.3171,1.9946,0;-4.4829,6.3014,0;-2.8549,6.9012,0;4.5493,1.3459,0;-3.8444,7.0777,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6594,.0163,0;2.4973,3.0337,0;-1.4725,3.1448,0;.6206,3.7251,0;1.5589,3.3794,0;-3.4435,3.4843,0;0,2.0104,0;6.2569,1.653,0;-5.4689,6.4682,0;-2.2129,7.6679,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-.3178,4.0708,0;4.7205,.3607,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1195,3.8192,0;5.5283,3.306,0;-4.4547,4.9734,0;-2.0148,5.8724,0;3.2229,1.3783,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.8315,.4857,0;5.4872,-.4531,0;6.1288,-.1559,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;6.6398,1.9746,0;-5.7877,6.083,0;-2.3843,8.1376,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-.4026,4.5635,0;

Duplicates ChEBI191558_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191558_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191558_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191558_s0.sdf

Formula	C₂₃H₂₈O₁₃
MW	512.47
InChIKey	DNVSCVOVXAMHOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.91
logP	-0.8978
PSA	215.83
MR	119.952
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.54378
PM7_Total_Energy_ev	-7040.76765
PM7_Electronic_Energy_ev	-66238.62665
PM7_Dipole_Debye	8.92038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	432.2
PM7_COSMO_Volue_cubic_ang	576.94
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.5375350584307177
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-2-hydroxy-1-[(4-hydroxy-3-methoxy-phenyl)methyl]ethoxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1CC(CO)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O)OC)O
Canonical_SMILES	OC[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O
InChI	1/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3
InChI_3D	1S/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3/t12-,17+,19+,20-,21-,23+/m0/s1
AuxInfo	1/0/N:19,1,2,20,5,3,4,22,21,7,6,23,8,9,10,11,17,12,15,14,16,13,18,33,26,27,28,29,31,30,32,24,34,35,36,25/E:(6,7)(14,15)(26,27)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s3;d4;s5d8;d9s10;s6;;s14;s14;s15;s16;;s7;s17;;s20s22;d13;s17s18;s8;s9;s10;s12;s14;s15;s16;s22;s11s19;s13s21;s18s23;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.2051,3.3266,0;5.145,2.985,0;-4.1354,5.3582,0;-2.5074,5.958,0;3.6077,1.6976,0;-3.1494,5.1912,0;3.4356,2.688,0;5.3171,1.9946,0;-4.4829,6.3014,0;-2.8549,6.9012,0;4.5493,1.3459,0;-3.8444,7.0777,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6594,.0163,0;2.4973,3.0337,0;-1.4725,3.1448,0;.6206,3.7251,0;1.5589,3.3794,0;-3.4435,3.4843,0;0,2.0104,0;6.2569,1.653,0;-5.4689,6.4682,0;-2.2129,7.6679,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-.3178,4.0708,0;4.7205,.3607,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1195,3.8192,0;5.5283,3.306,0;-4.4547,4.9734,0;-2.0148,5.8724,0;3.2229,1.3783,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.8315,.4857,0;5.4872,-.4531,0;6.1288,-.1559,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;6.6398,1.9746,0;-5.7877,6.083,0;-2.3843,8.1376,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-.4026,4.5635,0;
Duplicates	ChEBI191558_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191558_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191558_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191558_s0.sdf