CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188298 (102648)

Formula C₃₉H₅₀O₁₉

MW 822.81

InChIKey ULZLIYVOYYQJRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -0.67

logP -1.0803

PSA 297.12

MR 198.505

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -739.30854

PM7_Total_Energy_ev -11074.33472

PM7_Electronic_Energy_ev -135817.89522

PM7_Dipole_Debye 10.83855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 692.38

PM7_COSMO_Volue_cubic_ang 940.01

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.1204735782430926

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)C)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O

InChI 1/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3

InChI_3D 1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1

AuxInfo 1/0/N:33,34,35,36,37,16,1,2,3,4,38,5,39,17,27,28,6,10,8,11,12,29,7,21,23,22,14,18,19,20,25,24,13,9,15,26,31,30,32,54,45,49,51,50,40,46,47,48,53,52,56,42,43,55,44,41,57,58/E:(1,2)(7,8)(9,10)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s18;s19;s20;s19;s18;s20;s21;s23;s22;s24;s25;s26;s17;s17;s27;s28;;s8s16;s29;d14;s9s13;s27s31;s28s32;s29s30;s11;s18;s19;s20;s21;s22;s23;s24;s25;s39;s12s30;s10s37;s15s32;s26s31;s1;s2;s3;s4;s5;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;8.0408,-1.5991,0;-3.3584,.3957,0;4.037,-3.9651,0;8.3895,-2.5364,0;-3.7096,1.332,0;3.0515,-3.7955,0;-2.3728,.226,0;7.0557,-1.4268,0;4.6811,-3.2001,0;7.7466,-3.3092,0;2.7065,-2.8514,0;-3.0688,2.1065,0;-1.732,1.0005,0;6.4129,-2.1995,0;4.3361,-2.2559,0;-.8648,3.5132,0;.0007,5.0135,0;7.1615,-4.9584,0;1.1938,-3.7313,0;7.82,2.4985,0;.8676,2.5138,0;-2.737,3.0499,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.755,-3.1446,0;3.3471,-2.0768,0;-2.0768,1.9447,0;.8675,-1.4978,0;8.0351,.1508,0;-3.3479,-1.3543,0;5.5528,-4.8396,0;9.8996,-1.6521,0;-5.2173,.4436,0;3.0571,-5.5455,0;-1.5038,-.2688,0;6.1881,-.9296,0;-2.4052,3.9932,0;-.8675,1.5031,0;6.9552,3.0005,0;4.3408,-.5059,0;5.547,-2.6998,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;1.3002,3.764,0;8.5327,-1.5098,0;-3.8501,.305,0;3.8671,-4.4353,0;8.7129,-2.9178,0;-4.034,1.7125,0;2.5593,-3.8834,0;-2.5415,-.2447,0;7.2257,-.9566,0;5.0022,-3.5833,0;8.1812,-3.5565,0;2.3831,-2.47,0;-3.504,2.3526,0;-1.4088,.6191,0;6.0906,-1.8173,0;4.8286,-2.1694,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;7.6328,-5.1256,0;6.9944,-5.4297,0;6.6903,-4.7913,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3676,2.514,0;.3676,2.5136,0;-3.2087,3.2158,0;-2.2654,2.884,0;.4343,-1.7476,0;8.4673,.4023,0;-3.7794,-1.6068,0;5.553,-5.3396,0;10.3342,-1.8994,0;-5.6525,.6898,0;2.6249,-5.7969,0;-1.5008,-.7688,0;6.1864,-.4296,0;-2.7308,4.3727,0;

Duplicates ChEBI188298

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188298.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188298.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188298.sdf

Formula	C₃₉H₅₀O₁₉
MW	822.81
InChIKey	ULZLIYVOYYQJRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-0.67
logP	-1.0803
PSA	297.12
MR	198.505
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-739.30854
PM7_Total_Energy_ev	-11074.33472
PM7_Electronic_Energy_ev	-135817.89522
PM7_Dipole_Debye	10.83855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	692.38
PM7_COSMO_Volue_cubic_ang	940.01
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.1204735782430926
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)C)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
InChI	1/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3
InChI_3D	1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1
AuxInfo	1/0/N:33,34,35,36,37,16,1,2,3,4,38,5,39,17,27,28,6,10,8,11,12,29,7,21,23,22,14,18,19,20,25,24,13,9,15,26,31,30,32,54,45,49,51,50,40,46,47,48,53,52,56,42,43,55,44,41,57,58/E:(1,2)(7,8)(9,10)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s18;s19;s20;s19;s18;s20;s21;s23;s22;s24;s25;s26;s17;s17;s27;s28;;s8s16;s29;d14;s9s13;s27s31;s28s32;s29s30;s11;s18;s19;s20;s21;s22;s23;s24;s25;s39;s12s30;s10s37;s15s32;s26s31;s1;s2;s3;s4;s5;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;8.0408,-1.5991,0;-3.3584,.3957,0;4.037,-3.9651,0;8.3895,-2.5364,0;-3.7096,1.332,0;3.0515,-3.7955,0;-2.3728,.226,0;7.0557,-1.4268,0;4.6811,-3.2001,0;7.7466,-3.3092,0;2.7065,-2.8514,0;-3.0688,2.1065,0;-1.732,1.0005,0;6.4129,-2.1995,0;4.3361,-2.2559,0;-.8648,3.5132,0;.0007,5.0135,0;7.1615,-4.9584,0;1.1938,-3.7313,0;7.82,2.4985,0;.8676,2.5138,0;-2.737,3.0499,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.755,-3.1446,0;3.3471,-2.0768,0;-2.0768,1.9447,0;.8675,-1.4978,0;8.0351,.1508,0;-3.3479,-1.3543,0;5.5528,-4.8396,0;9.8996,-1.6521,0;-5.2173,.4436,0;3.0571,-5.5455,0;-1.5038,-.2688,0;6.1881,-.9296,0;-2.4052,3.9932,0;-.8675,1.5031,0;6.9552,3.0005,0;4.3408,-.5059,0;5.547,-2.6998,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;1.3002,3.764,0;8.5327,-1.5098,0;-3.8501,.305,0;3.8671,-4.4353,0;8.7129,-2.9178,0;-4.034,1.7125,0;2.5593,-3.8834,0;-2.5415,-.2447,0;7.2257,-.9566,0;5.0022,-3.5833,0;8.1812,-3.5565,0;2.3831,-2.47,0;-3.504,2.3526,0;-1.4088,.6191,0;6.0906,-1.8173,0;4.8286,-2.1694,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;7.6328,-5.1256,0;6.9944,-5.4297,0;6.6903,-4.7913,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3676,2.514,0;.3676,2.5136,0;-3.2087,3.2158,0;-2.2654,2.884,0;.4343,-1.7476,0;8.4673,.4023,0;-3.7794,-1.6068,0;5.553,-5.3396,0;10.3342,-1.8994,0;-5.6525,.6898,0;2.6249,-5.7969,0;-1.5008,-.7688,0;6.1864,-.4296,0;-2.7308,4.3727,0;
Duplicates	ChEBI188298
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188298.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188298.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188298.sdf