CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191845_s0 (105588)

Formula C₃₂H₃₈O₁₉

MW 726.64

InChIKey RQNICSULQVIVER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 19

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -5.3

logP -4.2812

PSA 330.12

MR 165.381

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -751.59391

PM7_Total_Energy_ev -10053.1355

PM7_Electronic_Energy_ev -111391.36741

PM7_Dipole_Debye 7.4966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 578.66

PM7_COSMO_Volue_cubic_ang 758.13

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 3.5545575002971592

OPENEYE_Name 5,7-dihydroxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-8-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c([C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)c(c(c3O)[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2

InChI_3D 1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2/t12-,14+,15-,19-,20+,21-,24+,25-,26-,27-,28-,30+,31+,32-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,31,32,16,5,10,15,19,14,28,29,6,8,7,22,25,26,11,12,23,24,20,21,27,9,17,18,30,49,50,33,40,43,46,47,38,39,44,45,41,42,48,35,51,34,36,37/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;;s7;s8;s16;s17;s18;s19s20;s21;;s23;s24;s24;s25;s26;s27;s28;s29;d15;s9s14;s16s17;s18s28;s29s30;s11;s12;s19;s20;s21;s22;s23;s24;s25;s26;s27;s31;s32;s10s30;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;-1.5143,-.8772,0;2.1476,4.0573,0;.5198,3.4569,0;-.8655,-1.645,0;1.1616,4.2239,0;-1.2071,-2.5849,0;7.256,5.7097,0;-2.1908,-2.7648,0;8.2416,5.5405,0;6.6122,4.9445,0;-2.8396,-1.997,0;8.5869,4.5965,0;6.9575,4.0005,0;-4.3615,-1.1331,0;9.7192,3.2622,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-2.5046,-1.0493,0;7.9466,3.8217,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-.9928,2.5769,0;.6513,-2.5178,0;-.3569,5.0938,0;-1.1994,-4.3349,0;5.7399,6.5838,0;-3.7025,-3.6464,0;8.2354,7.2905,0;5.7465,4.444,0;-5.2312,-.6395,0;10.3662,2.4997,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;-1.685,-.4073,0;2.6396,4.1467,0;.1975,3.8392,0;-.5451,-1.2612,0;1.3301,4.6946,0;-.7145,-2.6705,0;7.4258,6.18,0;-2.0173,-3.2337,0;8.7338,5.6286,0;6.2909,5.3276,0;-3.1589,-2.3817,0;9.019,4.848,0;6.4651,3.9138,0;-4.1147,-.6983,0;-4.6083,-1.568,0;10.1004,3.5857,0;9.338,2.9387,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-1.4267,2.8254,0;.6521,-3.0178,0;-.3585,5.5938,0;-.7653,-4.583,0;5.7396,7.0838,0;-3.7003,-4.1464,0;8.6676,7.542,0;5.3133,4.6937,0;-5.2348,-.1395,0;10.8581,2.5892,0;

Duplicates ChEBI191845_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191845_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191845_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191845_s0.sdf

Formula	C₃₂H₃₈O₁₉
MW	726.64
InChIKey	RQNICSULQVIVER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	19
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-5.3
logP	-4.2812
PSA	330.12
MR	165.381
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-751.59391
PM7_Total_Energy_ev	-10053.1355
PM7_Electronic_Energy_ev	-111391.36741
PM7_Dipole_Debye	7.4966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	578.66
PM7_COSMO_Volue_cubic_ang	758.13
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	3.5545575002971592
OPENEYE_Name	5,7-dihydroxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-8-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c([C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)c(c(c3O)[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2
InChI_3D	1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2/t12-,14+,15-,19-,20+,21-,24+,25-,26-,27-,28-,30+,31+,32-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,31,32,16,5,10,15,19,14,28,29,6,8,7,22,25,26,11,12,23,24,20,21,27,9,17,18,30,49,50,33,40,43,46,47,38,39,44,45,41,42,48,35,51,34,36,37/E:(1,2)(3,4)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5d13;s6s13;;s7;s8;s16;s17;s18;s19s20;s21;;s23;s24;s24;s25;s26;s27;s28;s29;d15;s9s14;s16s17;s18s28;s29s30;s11;s12;s19;s20;s21;s22;s23;s24;s25;s26;s27;s31;s32;s10s30;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;-1.5143,-.8772,0;2.1476,4.0573,0;.5198,3.4569,0;-.8655,-1.645,0;1.1616,4.2239,0;-1.2071,-2.5849,0;7.256,5.7097,0;-2.1908,-2.7648,0;8.2416,5.5405,0;6.6122,4.9445,0;-2.8396,-1.997,0;8.5869,4.5965,0;6.9575,4.0005,0;-4.3615,-1.1331,0;9.7192,3.2622,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-2.5046,-1.0493,0;7.9466,3.8217,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-.9928,2.5769,0;.6513,-2.5178,0;-.3569,5.0938,0;-1.1994,-4.3349,0;5.7399,6.5838,0;-3.7025,-3.6464,0;8.2354,7.2905,0;5.7465,4.444,0;-5.2312,-.6395,0;10.3662,2.4997,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;-1.685,-.4073,0;2.6396,4.1467,0;.1975,3.8392,0;-.5451,-1.2612,0;1.3301,4.6946,0;-.7145,-2.6705,0;7.4258,6.18,0;-2.0173,-3.2337,0;8.7338,5.6286,0;6.2909,5.3276,0;-3.1589,-2.3817,0;9.019,4.848,0;6.4651,3.9138,0;-4.1147,-.6983,0;-4.6083,-1.568,0;10.1004,3.5857,0;9.338,2.9387,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-1.4267,2.8254,0;.6521,-3.0178,0;-.3585,5.5938,0;-.7653,-4.583,0;5.7396,7.0838,0;-3.7003,-4.1464,0;8.6676,7.542,0;5.3133,4.6937,0;-5.2348,-.1395,0;10.8581,2.5892,0;
Duplicates	ChEBI191845_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191845_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191845_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191845_s0.sdf