CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188680 (102986)

Formula C₂₃H₂₈O₉

MW 448.47

InChIKey QLXKHBNJTPICNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 1.6455

PSA 123.91

MR 112.55

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.42046

PM7_Total_Energy_ev -5859.54525

PM7_Electronic_Energy_ev -53473.58924

PM7_Dipole_Debye 1.52648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 410.37

PM7_COSMO_Volue_cubic_ang 532.71

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.222

PM7_Electronigativity_ev 4.222

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.064545286078295

OPENEYE_Name ethyl [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]tetrahydropyran-2-yl]methyl carbonate

SMILES c1ccc(c(c1)Cc2ccc(cc2)OC)OC3C(C(C(C(O3)COC(=O)OCC)O)O)O

Canonical_SMILES CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3

InChI_3D 1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1

AuxInfo 1/0/N:19,20,23,1,2,3,6,4,5,7,8,21,22,9,10,11,12,17,15,14,16,18,13,27,26,28,24,30,32,31,29,25/E:(8,9)(10,11)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;s14;s14;s15;s16;;;s9s10;s17;s19;d13;s17s18;s14;s15;s16;s12s18;s11s20;s13s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:-1.1926,5.3312,0;-1.541,4.3938,0;-.2076,5.5038,0;3.0453,4.308,0;2.7457,6.017,0;-.8979,3.6212,0;4.0354,4.4816,0;3.7358,6.1906,0;2.4055,5.0766,0;.4355,4.7312,0;4.3857,5.4238,0;.0936,3.786,0;-4.2191,1.7846,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8839,-.2717,0;6.0127,4.8298,0;1.4205,4.9039,0;-2.5903,1.1954,0;-5.5437,.6687,0;-3.8789,2.725,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;5.3707,5.5964,0;-3.5748,1.0198,0;-5.2035,1.609,0;-1.5125,5.7154,0;-2.0339,4.3096,0;-.0354,5.9732,0;2.8732,3.8386,0;2.4241,6.3998,0;-1.0722,3.1526,0;4.3553,4.0973,0;3.9059,6.6607,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.3541,-.1016,0;-5.4137,-.4418,0;-6.054,-.7419,0;5.6294,4.5087,0;6.396,5.1508,0;6.3337,4.4464,0;1.3342,5.3964,0;1.5069,4.4114,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.0735,.4986,0;-6.0139,.8388,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI188680

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188680.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188680.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188680.sdf

Formula	C₂₃H₂₈O₉
MW	448.47
InChIKey	QLXKHBNJTPICNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	1.6455
PSA	123.91
MR	112.55
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.42046
PM7_Total_Energy_ev	-5859.54525
PM7_Electronic_Energy_ev	-53473.58924
PM7_Dipole_Debye	1.52648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	410.37
PM7_COSMO_Volue_cubic_ang	532.71
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.222
PM7_Electronigativity_ev	4.222
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.064545286078295
OPENEYE_Name	ethyl [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]tetrahydropyran-2-yl]methyl carbonate
SMILES	c1ccc(c(c1)Cc2ccc(cc2)OC)OC3C(C(C(C(O3)COC(=O)OCC)O)O)O
Canonical_SMILES	CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
InChI_3D	1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1
AuxInfo	1/0/N:19,20,23,1,2,3,6,4,5,7,8,21,22,9,10,11,12,17,15,14,16,18,13,27,26,28,24,30,32,31,29,25/E:(8,9)(10,11)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;s14;s14;s15;s16;;;s9s10;s17;s19;d13;s17s18;s14;s15;s16;s12s18;s11s20;s13s22;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:-1.1926,5.3312,0;-1.541,4.3938,0;-.2076,5.5038,0;3.0453,4.308,0;2.7457,6.017,0;-.8979,3.6212,0;4.0354,4.4816,0;3.7358,6.1906,0;2.4055,5.0766,0;.4355,4.7312,0;4.3857,5.4238,0;.0936,3.786,0;-4.2191,1.7846,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8839,-.2717,0;6.0127,4.8298,0;1.4205,4.9039,0;-2.5903,1.1954,0;-5.5437,.6687,0;-3.8789,2.725,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;5.3707,5.5964,0;-3.5748,1.0198,0;-5.2035,1.609,0;-1.5125,5.7154,0;-2.0339,4.3096,0;-.0354,5.9732,0;2.8732,3.8386,0;2.4241,6.3998,0;-1.0722,3.1526,0;4.3553,4.0973,0;3.9059,6.6607,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.3541,-.1016,0;-5.4137,-.4418,0;-6.054,-.7419,0;5.6294,4.5087,0;6.396,5.1508,0;6.3337,4.4464,0;1.3342,5.3964,0;1.5069,4.4114,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.0735,.4986,0;-6.0139,.8388,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI188680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188680.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188680.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188680.sdf