CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6090 (2677)

Formula C₃₇H₅₀O₂₀

MW 814.79

InChIKey FXFHFOSEURHWMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 20

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.09

logP -2.5857

PSA 302.44

MR 189.744

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -784.56553

PM7_Total_Energy_ev -11123.52165

PM7_Electronic_Energy_ev -135753.55563

PM7_Dipole_Debye 9.22107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 672.15

PM7_COSMO_Volue_cubic_ang 912.39

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.7768760312222365

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCCc4ccc(c(c4)O)OC)O)OC5C(C(C(C(O5)C)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3

InChI_3D 1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1

AuxInfo 1/0/N:31,32,33,1,2,13,3,4,14,34,37,6,5,35,36,25,7,8,9,12,10,11,26,27,15,19,20,16,17,23,22,24,21,18,29,30,28,51,42,43,38,46,47,44,45,49,48,50,52,53,57,56,39,40,41,54,55/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;s8;s26;s27;s34;d15;s25s28;s26s29;s27s30;s9;s12;s16;s17;s19;s20;s22;s23;s24;s35;s10s32;s11s33;s15s21;s18s28;s29s36;s30s37;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:6.4815,1.3502,0;-1.7321,9.2116,0;7.1224,.5825,0;-2.3708,9.981,0;5.1464,.242,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7735,-.3602,0;-3.3611,9.8089,0;5.7838,-.5353,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;;7.4621,6.992,0;1.8182,4.0831,0;-.8675,.4975,0;7.1329,7.9363,0;2.467,4.8442,0;.8675,.4975,0;6.8132,6.231,0;.8337,4.2588,0;-.8675,1.5027,0;6.1449,8.1215,0;2.1278,5.7904,0;.8675,1.5027,0;5.8252,6.4162,0;.4946,5.205,0;-2.5903,1.1954,0;-3.6527,11.5162,0;4.451,-1.6415,0;-1.4316,7.505,0;4.6425,9.0187,0;3.8533,6.0825,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;5.4861,7.3624,0;1.1399,5.9756,0;7.4145,-1.1278,0;-4.698,8.696,0;1.1236,-1.3417,0;8.5737,5.6404,0;-1.4629,-1.1481,0;8.8601,8.2182,0;2.5912,.7997,0;6.1985,4.5925,0;-.8909,3.9617,0;3.7839,9.5315,0;-3.9998,10.5784,0;5.4367,-1.4731,0;3.5827,3.4959,0;1.2132,2.441,0;4.8393,6.2493,0;-.1475,5.9717,0;6.6551,1.8191,0;-1.2394,9.2972,0;7.6152,.6674,0;-2.1979,10.4502,0;4.6533,.1592,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;-.321,-.3833,0;7.898,7.2368,0;2.2498,3.8306,0;-1.36,.5838,0;7.1388,8.4362,0;2.9015,5.0916,0;1.0376,.0273,0;7.244,5.9772,0;.8322,3.7588,0;-1.0404,1.9719,0;6.3219,8.5891,0;2.1322,6.2904,0;1.3597,1.4149,0;5.8208,5.9162,0;.0608,4.9563,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-3.1838,11.3427,0;-4.1216,11.6897,0;-3.4792,11.9851,0;4.3668,-1.1486,0;4.5351,-2.1343,0;3.9581,-1.7256,0;-1.8149,7.184,0;-1.0482,7.826,0;4.8988,9.448,0;4.3861,8.5895,0;3.9367,5.5895,0;3.7698,6.5754,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.9071,-1.0422,0;-5.0184,9.0798,0;.9521,-1.8113,0;9.0669,5.7224,0;-1.9551,-1.2359,0;9.0371,8.6858,0;2.9122,.4164,0;6.5161,4.2063,0;-1.0637,3.4925,0;3.7913,10.0314,0;

Duplicates ChEBI6090

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6090.sdf

Formula	C₃₇H₅₀O₂₀
MW	814.79
InChIKey	FXFHFOSEURHWMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	20
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.09
logP	-2.5857
PSA	302.44
MR	189.744
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-784.56553
PM7_Total_Energy_ev	-11123.52165
PM7_Electronic_Energy_ev	-135753.55563
PM7_Dipole_Debye	9.22107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	672.15
PM7_COSMO_Volue_cubic_ang	912.39
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.7768760312222365
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCCc4ccc(c(c4)O)OC)O)OC5C(C(C(C(O5)C)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3
InChI_3D	1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
AuxInfo	1/0/N:31,32,33,1,2,13,3,4,14,34,37,6,5,35,36,25,7,8,9,12,10,11,26,27,15,19,20,16,17,23,22,24,21,18,29,30,28,51,42,43,38,46,47,44,45,49,48,50,52,53,57,56,39,40,41,54,55/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;s8;s26;s27;s34;d15;s25s28;s26s29;s27s30;s9;s12;s16;s17;s19;s20;s22;s23;s24;s35;s10s32;s11s33;s15s21;s18s28;s29s36;s30s37;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:6.4815,1.3502,0;-1.7321,9.2116,0;7.1224,.5825,0;-2.3708,9.981,0;5.1464,.242,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7735,-.3602,0;-3.3611,9.8089,0;5.7838,-.5353,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;;7.4621,6.992,0;1.8182,4.0831,0;-.8675,.4975,0;7.1329,7.9363,0;2.467,4.8442,0;.8675,.4975,0;6.8132,6.231,0;.8337,4.2588,0;-.8675,1.5027,0;6.1449,8.1215,0;2.1278,5.7904,0;.8675,1.5027,0;5.8252,6.4162,0;.4946,5.205,0;-2.5903,1.1954,0;-3.6527,11.5162,0;4.451,-1.6415,0;-1.4316,7.505,0;4.6425,9.0187,0;3.8533,6.0825,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;5.4861,7.3624,0;1.1399,5.9756,0;7.4145,-1.1278,0;-4.698,8.696,0;1.1236,-1.3417,0;8.5737,5.6404,0;-1.4629,-1.1481,0;8.8601,8.2182,0;2.5912,.7997,0;6.1985,4.5925,0;-.8909,3.9617,0;3.7839,9.5315,0;-3.9998,10.5784,0;5.4367,-1.4731,0;3.5827,3.4959,0;1.2132,2.441,0;4.8393,6.2493,0;-.1475,5.9717,0;6.6551,1.8191,0;-1.2394,9.2972,0;7.6152,.6674,0;-2.1979,10.4502,0;4.6533,.1592,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;-.321,-.3833,0;7.898,7.2368,0;2.2498,3.8306,0;-1.36,.5838,0;7.1388,8.4362,0;2.9015,5.0916,0;1.0376,.0273,0;7.244,5.9772,0;.8322,3.7588,0;-1.0404,1.9719,0;6.3219,8.5891,0;2.1322,6.2904,0;1.3597,1.4149,0;5.8208,5.9162,0;.0608,4.9563,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-3.1838,11.3427,0;-4.1216,11.6897,0;-3.4792,11.9851,0;4.3668,-1.1486,0;4.5351,-2.1343,0;3.9581,-1.7256,0;-1.8149,7.184,0;-1.0482,7.826,0;4.8988,9.448,0;4.3861,8.5895,0;3.9367,5.5895,0;3.7698,6.5754,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.9071,-1.0422,0;-5.0184,9.0798,0;.9521,-1.8113,0;9.0669,5.7224,0;-1.9551,-1.2359,0;9.0371,8.6858,0;2.9122,.4164,0;6.5161,4.2063,0;-1.0637,3.4925,0;3.7913,10.0314,0;
Duplicates	ChEBI6090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6090.sdf