CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188110_s0 (102473)

Formula C₂₈H₂₈O₁₈

MW 652.52

InChIKey XGVYZZQNJZYTNO-WUPVYKDLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.55

logP -2.2838

PSA 292.57

MR 145.945

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -661.97237

PM7_Total_Energy_ev -9130.95013

PM7_Electronic_Energy_ev -85942.50561

PM7_Dipole_Debye 5.33065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 573.09

PM7_COSMO_Volue_cubic_ang 677.38

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 3.383143332533877

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-[7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]-2-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES COc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21-,22-,23+,24-,27+,28+/m0/s1

AuxInfo 1/1/N:28,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,22,21,20,25,24,19,18,17,16,27,26,35,29,41,40,39,38,43,42,31,37,30,36,46,45,32,44,34,33/E:(37,38)(39,40)/F:28,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,22,21,20,25,24,19,18,17,16,27,26,35,29,41,40,39,38,43,42,37,31,36,30,46,45,32,44,34,33/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;d15;d16;d17;s8s14;s18s26;s19s27;s12;s16;s17;s20;s21;s22;s23;s24;s25;s9s26;s11s27;s10s28;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2236,3.8451,0;-2.737,3.0499,0;8.5732,4.6048,0;-3.0688,2.1065,0;8.2237,5.5473,0;-3.7096,1.332,0;7.2374,5.7121,0;-3.3584,.3957,0;6.597,4.9441,0;-2.3728,.226,0;6.9464,4.0016,0;-1.732,1.0005,0;7.8206,1.4931,0;2.5998,-1.5032,0;8.8909,2.9021,0;-1.7542,3.2342,0;2.6052,1.5109,0;7.9363,3.8271,0;-2.0768,1.9447,0;.8675,-1.4978,0;10.2066,4.0286,0;-3.3881,3.8089,0;8.2099,7.2972,0;-5.2173,.4436,0;5.7175,6.5795,0;-3.3479,-1.3543,0;5.7335,4.4397,0;-1.5038,-.2688,0;6.9485,3.0016,0;-.8675,1.5031,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;9.0042,4.8582,0;-3.504,2.3526,0;8.7155,5.6375,0;-4.034,1.7125,0;7.4051,6.1832,0;-3.8501,.305,0;6.274,5.3258,0;-2.5415,-.2447,0;6.4544,3.9128,0;-1.4088,.6191,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;1.3004,-1.748,0;10.5318,3.6488,0;-3.2222,4.2806,0;8.6409,7.5506,0;-5.6525,.6898,0;5.715,7.0795,0;-3.7794,-1.6068,0;5.2992,4.6875,0;-1.5008,-.7688,0;

Duplicates ChEBI188110_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188110_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188110_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188110_s0.sdf

Formula	C₂₈H₂₈O₁₈
MW	652.52
InChIKey	XGVYZZQNJZYTNO-WUPVYKDLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.55
logP	-2.2838
PSA	292.57
MR	145.945
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-661.97237
PM7_Total_Energy_ev	-9130.95013
PM7_Electronic_Energy_ev	-85942.50561
PM7_Dipole_Debye	5.33065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	573.09
PM7_COSMO_Volue_cubic_ang	677.38
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	3.383143332533877
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-[7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]-2-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	COc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21-,22-,23+,24-,27+,28+/m0/s1
AuxInfo	1/1/N:28,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,22,21,20,25,24,19,18,17,16,27,26,35,29,41,40,39,38,43,42,31,37,30,36,46,45,32,44,34,33/E:(37,38)(39,40)/F:28,1,2,3,5,4,13,6,11,12,15,9,14,10,8,7,23,22,21,20,25,24,19,18,17,16,27,26,35,29,41,40,39,38,43,42,37,31,36,30,46,45,32,44,34,33/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;d15;d16;d17;s8s14;s18s26;s19s27;s12;s16;s17;s20;s21;s22;s23;s24;s25;s9s26;s11s27;s10s28;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2236,3.8451,0;-2.737,3.0499,0;8.5732,4.6048,0;-3.0688,2.1065,0;8.2237,5.5473,0;-3.7096,1.332,0;7.2374,5.7121,0;-3.3584,.3957,0;6.597,4.9441,0;-2.3728,.226,0;6.9464,4.0016,0;-1.732,1.0005,0;7.8206,1.4931,0;2.5998,-1.5032,0;8.8909,2.9021,0;-1.7542,3.2342,0;2.6052,1.5109,0;7.9363,3.8271,0;-2.0768,1.9447,0;.8675,-1.4978,0;10.2066,4.0286,0;-3.3881,3.8089,0;8.2099,7.2972,0;-5.2173,.4436,0;5.7175,6.5795,0;-3.3479,-1.3543,0;5.7335,4.4397,0;-1.5038,-.2688,0;6.9485,3.0016,0;-.8675,1.5031,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;9.0042,4.8582,0;-3.504,2.3526,0;8.7155,5.6375,0;-4.034,1.7125,0;7.4051,6.1832,0;-3.8501,.305,0;6.274,5.3258,0;-2.5415,-.2447,0;6.4544,3.9128,0;-1.4088,.6191,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;1.3004,-1.748,0;10.5318,3.6488,0;-3.2222,4.2806,0;8.6409,7.5506,0;-5.6525,.6898,0;5.715,7.0795,0;-3.7794,-1.6068,0;5.2992,4.6875,0;-1.5008,-.7688,0;
Duplicates	ChEBI188110_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188110_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188110_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188110_s0.sdf