CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184405_s0 (99132)

Formula C₄₄H₅₀O₂₅

MW 978.86

InChIKey JLYSGWXWSOZJMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 25

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -1.98

logP -2.9601

PSA 393.34

MR 226.996

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -920.37922

PM7_Total_Energy_ev -13458.60172

PM7_Electronic_Energy_ev -164830.24553

PM7_Dipole_Debye 10.79584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 814.19

PM7_COSMO_Volue_cubic_ang 1080.81

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 3.0602408361970217

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC(=O)C=Cc7cc(c(c(c7)OC)O)OC)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O

InChI 1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3

InChI_3D 1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25+,26-,30-,31-,32-,34-,35-,36-,37-,40-,41+,42+,43+,44+/m0/s1

AuxInfo 1/0/N:40,41,22,1,2,3,4,23,5,6,8,7,42,44,43,11,9,13,16,17,12,14,15,34,36,35,24,10,18,28,29,30,20,25,26,27,31,19,21,32,33,37,39,38,61,63,62,51,52,46,53,57,58,59,45,54,55,56,60,65,66,64,47,48,50,49,68,67,69/E:(1,2)(4,5)(6,7)(9,10)(22,23)(60,61)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;;d5s6;d7s10;s3d4;s5;d6;s7d8;s8d10;d14s15;s9;s10;d19s20;s11;w22;s23;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;s34;s35;s36;d20;d24;s12s19;s34s37;s35s38;s36s39;s13;s17;s18;s25;s26;s27;s28;s29;s30;s31;s42;s43;s44;s16s39;s14s40;s15s41;s21s38;s24s32;s33s37;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;2.2386,-6.1859,0;.5036,-6.1761,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.3739,-5.6835,0;1.7374,1.0057,0;6.088,2.5025,0;2.2329,-7.1911,0;.498,-7.1813,0;0,1.0057,0;.868,-.4978,0;1.3626,-7.6939,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.3796,-4.6835,0;2.2484,-4.1884,0;2.254,-3.1884,0;-3.6674,5.6599,0;4.626,-3.9666,0;-3.713,.2595,0;-4.6534,5.4929,0;5.6125,-3.8024,0;-3.0731,-.509,0;-3.0254,4.8932,0;3.9861,-3.1982,0;-3.3728,1.1999,0;-5.0009,4.5497,0;5.9625,-2.8601,0;-2.083,-.3354,0;-3.3729,3.9499,0;4.3361,-2.2559,0;-2.3827,1.3736,0;3.965,-7.1957,0;-.3809,-8.6738,0;-6.1362,3.218,0;7.1015,-1.5314,0;-2.0881,-2.0854,0;2.5998,-1.5032,0;1.3909,-2.6835,0;2.6052,1.5109,0;-4.3624,3.7734,0;5.3261,-2.0821,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;1.3569,-8.6939,0;-2.1493,6.5304,0;3.7572,-4.4617,0;-5.2285,1.1345,0;-4.6432,7.2429,0;5.5975,-5.5523,0;-4.5911,-1.3796,0;-1.5124,4.0137,0;-6.785,2.457,0;7.7523,-.7722,0;-2.091,-3.0853,0;-1.5182,1.8762,0;3.0976,-7.6934,0;-.3723,-7.6738,0;4.3408,-.5059,0;3.1229,-2.6933,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;2.6727,-5.9377,0;.0724,-5.923,0;.8678,2.0138,0;-.4327,-.2506,0;.948,-4.4311,0;2.68,-4.4408,0;-3.8361,6.1306,0;4.7935,-4.4378,0;-4.0351,-.1229,0;-5.1454,5.5822,0;6.1042,-3.8929,0;-2.903,-.9792,0;-2.7032,5.2756,0;3.6629,-3.5797,0;-3.8653,1.2863,0;-5.4324,4.8022,0;6.3934,-3.1138,0;-1.591,-.4246,0;-2.8806,3.8622,0;3.8441,-2.1668,0;-2.5542,1.8432,0;3.7162,-6.762,0;4.2138,-7.6294,0;4.3987,-6.9469,0;.1191,-8.6781,0;-.8809,-8.6695,0;-.3852,-9.1738,0;-5.7558,2.8936,0;-6.5167,3.5424,0;7.4811,-1.8568,0;6.7219,-1.206,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;.4343,-1.7476,0;1.7885,-8.9463,0;-2.1478,7.0304,0;3.7544,-4.9617,0;-5.6615,.8845,0;-5.0747,7.4954,0;6.0284,-5.806,0;-4.5926,-1.8796,0;-1.0787,4.2624,0;-6.6177,1.9858,0;8.2438,-.8642,0;-2.5247,-3.3341,0;

Duplicates ChEBI184405_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184405_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184405_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184405_s0.sdf

Formula	C₄₄H₅₀O₂₅
MW	978.86
InChIKey	JLYSGWXWSOZJMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	25
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-1.98
logP	-2.9601
PSA	393.34
MR	226.996
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-920.37922
PM7_Total_Energy_ev	-13458.60172
PM7_Electronic_Energy_ev	-164830.24553
PM7_Dipole_Debye	10.79584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	814.19
PM7_COSMO_Volue_cubic_ang	1080.81
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	3.0602408361970217
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC(=O)C=Cc7cc(c(c(c7)OC)O)OC)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
InChI	1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3
InChI_3D	1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25+,26-,30-,31-,32-,34-,35-,36-,37-,40-,41+,42+,43+,44+/m0/s1
AuxInfo	1/0/N:40,41,22,1,2,3,4,23,5,6,8,7,42,44,43,11,9,13,16,17,12,14,15,34,36,35,24,10,18,28,29,30,20,25,26,27,31,19,21,32,33,37,39,38,61,63,62,51,52,46,53,57,58,59,45,54,55,56,60,65,66,64,47,48,50,49,68,67,69/E:(1,2)(4,5)(6,7)(9,10)(22,23)(60,61)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;;d5s6;d7s10;s3d4;s5;d6;s7d8;s8d10;d14s15;s9;s10;d19s20;s11;w22;s23;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;s34;s35;s36;d20;d24;s12s19;s34s37;s35s38;s36s39;s13;s17;s18;s25;s26;s27;s28;s29;s30;s31;s42;s43;s44;s16s39;s14s40;s15s41;s21s38;s24s32;s33s37;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;2.2386,-6.1859,0;.5036,-6.1761,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.3739,-5.6835,0;1.7374,1.0057,0;6.088,2.5025,0;2.2329,-7.1911,0;.498,-7.1813,0;0,1.0057,0;.868,-.4978,0;1.3626,-7.6939,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.3796,-4.6835,0;2.2484,-4.1884,0;2.254,-3.1884,0;-3.6674,5.6599,0;4.626,-3.9666,0;-3.713,.2595,0;-4.6534,5.4929,0;5.6125,-3.8024,0;-3.0731,-.509,0;-3.0254,4.8932,0;3.9861,-3.1982,0;-3.3728,1.1999,0;-5.0009,4.5497,0;5.9625,-2.8601,0;-2.083,-.3354,0;-3.3729,3.9499,0;4.3361,-2.2559,0;-2.3827,1.3736,0;3.965,-7.1957,0;-.3809,-8.6738,0;-6.1362,3.218,0;7.1015,-1.5314,0;-2.0881,-2.0854,0;2.5998,-1.5032,0;1.3909,-2.6835,0;2.6052,1.5109,0;-4.3624,3.7734,0;5.3261,-2.0821,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;1.3569,-8.6939,0;-2.1493,6.5304,0;3.7572,-4.4617,0;-5.2285,1.1345,0;-4.6432,7.2429,0;5.5975,-5.5523,0;-4.5911,-1.3796,0;-1.5124,4.0137,0;-6.785,2.457,0;7.7523,-.7722,0;-2.091,-3.0853,0;-1.5182,1.8762,0;3.0976,-7.6934,0;-.3723,-7.6738,0;4.3408,-.5059,0;3.1229,-2.6933,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;2.6727,-5.9377,0;.0724,-5.923,0;.8678,2.0138,0;-.4327,-.2506,0;.948,-4.4311,0;2.68,-4.4408,0;-3.8361,6.1306,0;4.7935,-4.4378,0;-4.0351,-.1229,0;-5.1454,5.5822,0;6.1042,-3.8929,0;-2.903,-.9792,0;-2.7032,5.2756,0;3.6629,-3.5797,0;-3.8653,1.2863,0;-5.4324,4.8022,0;6.3934,-3.1138,0;-1.591,-.4246,0;-2.8806,3.8622,0;3.8441,-2.1668,0;-2.5542,1.8432,0;3.7162,-6.762,0;4.2138,-7.6294,0;4.3987,-6.9469,0;.1191,-8.6781,0;-.8809,-8.6695,0;-.3852,-9.1738,0;-5.7558,2.8936,0;-6.5167,3.5424,0;7.4811,-1.8568,0;6.7219,-1.206,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;.4343,-1.7476,0;1.7885,-8.9463,0;-2.1478,7.0304,0;3.7544,-4.9617,0;-5.6615,.8845,0;-5.0747,7.4954,0;6.0284,-5.806,0;-4.5926,-1.8796,0;-1.0787,4.2624,0;-6.6177,1.9858,0;8.2438,-.8642,0;-2.5247,-3.3341,0;
Duplicates	ChEBI184405_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184405_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184405_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184405_s0.sdf