CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192843_s0 (106357)

Formula C₃₆H₃₂O₁₆

MW 720.64

InChIKey XGQOXAVFFQEOBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.16

logP 1.9056

PSA 273.36

MR 175.331

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.24111

PM7_Total_Energy_ev -9577.80999

PM7_Electronic_Energy_ev -110618.44408

PM7_Dipole_Debye 5.15969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 543.74

PM7_COSMO_Volue_cubic_ang 780.18

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.0820058577151874

OPENEYE_Name (2~{R},3~{S})-3-[(2~{R})-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)CC(O5)c7ccc(c(c7)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2cc(O)c3c(c2[C@H]2[C@@H](Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2

InChI_3D 1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2/t22-,25-,29-,30-,32-,33+,34+,36+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,27,10,36,13,14,18,21,19,20,22,25,23,30,16,24,34,12,11,15,28,32,26,31,33,29,17,35,51,42,45,43,44,46,37,47,49,38,48,50,40,39,52,41/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;s25;s15s26;s13s28;s14s27;;s31;s31;s32;s33;s34;d25;d26;s16s29;s17s30;s34s35;s18;s19;s20;s21;s22;s23;s31;s32;s33;s36;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:3.179,2.7081,0;4.8077,2.1103,0;-.5944,-3.39,0;3.5253,3.6518,0;5.1541,3.054,0;-1.463,-3.8856,0;.2697,-4.8947,0;.868,1.5138,0;;5.3997,-2.7793,0;1.736,-.0012,0;3.7672,-3.3696,0;3.8219,1.9422,0;.272,-3.8895,0;4.0695,-1.6499,0;1.7374,1.0057,0;3.4241,-2.4229,0;4.5146,3.8295,0;-1.4653,-4.8908,0;-.5989,-5.4004,0;0,1.0057,0;.868,-.4978,0;4.7522,-3.5421,0;5.0584,-1.8333,0;3.1224,-4.1359,0;2.6026,-.5032,0;2.1312,-3.9625,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7882,-3.0157,0;8.4244,-1.2672,0;8.4371,-.2673,0;7.555,-1.7613,0;7.5715,.2438,0;6.6894,-1.2503,0;8.7119,1.5711,0;3.4644,-5.0756,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.4364,-2.2423,0;6.6932,-.2452,0;4.8591,4.7683,0;-2.3339,-5.3862,0;-.6012,-6.4004,0;-.8675,1.5031,0;.8675,-1.4978,0;5.0921,-4.4826,0;9.0086,-2.9169,0;10.1568,-.5912,0;6.9055,-2.5217,0;9.3636,2.3296,0;5.7056,-1.071,0;2.6865,2.6219,0;5.1275,1.726,0;-.5933,-2.89,0;3.2038,4.0347,0;5.6469,3.138,0;-1.8951,-3.634,0;.7029,-5.1444,0;.8678,2.0138,0;-.4327,-.2506,0;5.8918,-2.8682,0;1.6387,-4.049,0;2.1314,-4.4625,0;3.9687,.0821,0;3.9696,.9156,0;1.4668,-2.6326,0;8.9177,-1.1857,0;8.6131,.2007,0;7.8734,-2.1468,0;7.2553,.6311,0;6.5147,-1.7188,0;9.0912,1.2453,0;8.3327,1.897,0;4.5388,5.1521,0;-2.7656,-5.134,0;-1.0348,-6.6494,0;-1.2998,1.2518,0;.4343,-1.7476,0;4.7698,-4.8649,0;9.5002,-3.008,0;10.4826,-.212,0;7.0724,-2.993,0;9.855,2.237,0;

Duplicates ChEBI192843_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192843_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192843_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192843_s0.sdf

Formula	C₃₆H₃₂O₁₆
MW	720.64
InChIKey	XGQOXAVFFQEOBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.16
logP	1.9056
PSA	273.36
MR	175.331
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.24111
PM7_Total_Energy_ev	-9577.80999
PM7_Electronic_Energy_ev	-110618.44408
PM7_Dipole_Debye	5.15969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	543.74
PM7_COSMO_Volue_cubic_ang	780.18
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.0820058577151874
OPENEYE_Name	(2~{R},3~{S})-3-[(2~{R})-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)CC(O5)c7ccc(c(c7)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cc(O)c3c(c2[C@H]2[C@@H](Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2
InChI_3D	1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2/t22-,25-,29-,30-,32-,33+,34+,36+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,27,10,36,13,14,18,21,19,20,22,25,23,30,16,24,34,12,11,15,28,32,26,31,33,29,17,35,51,42,45,43,44,46,37,47,49,38,48,50,40,39,52,41/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;s25;s15s26;s13s28;s14s27;;s31;s31;s32;s33;s34;d25;d26;s16s29;s17s30;s34s35;s18;s19;s20;s21;s22;s23;s31;s32;s33;s36;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:3.179,2.7081,0;4.8077,2.1103,0;-.5944,-3.39,0;3.5253,3.6518,0;5.1541,3.054,0;-1.463,-3.8856,0;.2697,-4.8947,0;.868,1.5138,0;;5.3997,-2.7793,0;1.736,-.0012,0;3.7672,-3.3696,0;3.8219,1.9422,0;.272,-3.8895,0;4.0695,-1.6499,0;1.7374,1.0057,0;3.4241,-2.4229,0;4.5146,3.8295,0;-1.4653,-4.8908,0;-.5989,-5.4004,0;0,1.0057,0;.868,-.4978,0;4.7522,-3.5421,0;5.0584,-1.8333,0;3.1224,-4.1359,0;2.6026,-.5032,0;2.1312,-3.9625,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7882,-3.0157,0;8.4244,-1.2672,0;8.4371,-.2673,0;7.555,-1.7613,0;7.5715,.2438,0;6.6894,-1.2503,0;8.7119,1.5711,0;3.4644,-5.0756,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.4364,-2.2423,0;6.6932,-.2452,0;4.8591,4.7683,0;-2.3339,-5.3862,0;-.6012,-6.4004,0;-.8675,1.5031,0;.8675,-1.4978,0;5.0921,-4.4826,0;9.0086,-2.9169,0;10.1568,-.5912,0;6.9055,-2.5217,0;9.3636,2.3296,0;5.7056,-1.071,0;2.6865,2.6219,0;5.1275,1.726,0;-.5933,-2.89,0;3.2038,4.0347,0;5.6469,3.138,0;-1.8951,-3.634,0;.7029,-5.1444,0;.8678,2.0138,0;-.4327,-.2506,0;5.8918,-2.8682,0;1.6387,-4.049,0;2.1314,-4.4625,0;3.9687,.0821,0;3.9696,.9156,0;1.4668,-2.6326,0;8.9177,-1.1857,0;8.6131,.2007,0;7.8734,-2.1468,0;7.2553,.6311,0;6.5147,-1.7188,0;9.0912,1.2453,0;8.3327,1.897,0;4.5388,5.1521,0;-2.7656,-5.134,0;-1.0348,-6.6494,0;-1.2998,1.2518,0;.4343,-1.7476,0;4.7698,-4.8649,0;9.5002,-3.008,0;10.4826,-.212,0;7.0724,-2.993,0;9.855,2.237,0;
Duplicates	ChEBI192843_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192843_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192843_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192843_s0.sdf