CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8256 (3699)

Formula C₂₉H₃₆O₁₆

MW 640.59

InChIKey KFEFLPDKISUVNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.01

logP -2.0435

PSA 265.52

MR 149.585

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.93866

PM7_Total_Energy_ev -8771.05879

PM7_Electronic_Energy_ev -88462.38702

PM7_Dipole_Debye 4.02566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 573.31

PM7_COSMO_Volue_cubic_ang 725.69

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.0230209710218605

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

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2

InChI_3D 1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1

AuxInfo 1/0/N:1,2,13,3,4,14,26,29,5,6,27,28,7,8,9,10,11,12,22,23,15,18,16,20,21,19,17,25,24,41,42,33,34,35,36,30,38,37,39,40,45,31,32,43,44/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s18;s20;s21;s27;s28;s15s19;s17s24;s25s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/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;;1.8182,4.0831,0;-.8675,.4975,0;2.467,4.8442,0;.8675,.4975,0;.8337,4.2588,0;-.8675,1.5027,0;2.1278,5.7904,0;.8675,1.5027,0;.4946,5.205,0;-1.4316,7.505,0;-2.5903,1.1954,0;2.1433,7.5403,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;1.1399,5.9756,0;7.4145,-1.1278,0;-3.9998,10.5784,0;5.4367,-1.4731,0;-4.698,8.696,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8909,3.9617,0;-3.5748,1.0198,0;2.1521,8.5403,0;3.5827,3.4959,0;1.2132,2.441,0;-.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;2.2498,3.8306,0;-1.36,.5838,0;2.9015,5.0916,0;1.0376,.0273,0;.8322,3.7588,0;-1.0404,1.9719,0;2.6208,5.8739,0;1.3597,1.4149,0;.0608,4.9563,0;-1.8149,7.184,0;-1.0482,7.826,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.6433,7.5448,0;2.6433,7.5359,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.9071,-1.0422,0;-3.8263,11.0473,0;5.756,-1.8579,0;-5.0184,9.0798,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0637,3.4925,0;-3.7449,.5497,0;1.7213,8.7941,0;

Duplicates ChEBI8256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8256.sdf

Formula	C₂₉H₃₆O₁₆
MW	640.59
InChIKey	KFEFLPDKISUVNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.01
logP	-2.0435
PSA	265.52
MR	149.585
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.93866
PM7_Total_Energy_ev	-8771.05879
PM7_Electronic_Energy_ev	-88462.38702
PM7_Dipole_Debye	4.02566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	573.31
PM7_COSMO_Volue_cubic_ang	725.69
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.0230209710218605
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCCc3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2
InChI_3D	1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
AuxInfo	1/0/N:1,2,13,3,4,14,26,29,5,6,27,28,7,8,9,10,11,12,22,23,15,18,16,20,21,19,17,25,24,41,42,33,34,35,36,30,38,37,39,40,45,31,32,43,44/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s18;s20;s21;s27;s28;s15s19;s17s24;s25s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/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;;1.8182,4.0831,0;-.8675,.4975,0;2.467,4.8442,0;.8675,.4975,0;.8337,4.2588,0;-.8675,1.5027,0;2.1278,5.7904,0;.8675,1.5027,0;.4946,5.205,0;-1.4316,7.505,0;-2.5903,1.1954,0;2.1433,7.5403,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;1.1399,5.9756,0;7.4145,-1.1278,0;-3.9998,10.5784,0;5.4367,-1.4731,0;-4.698,8.696,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8909,3.9617,0;-3.5748,1.0198,0;2.1521,8.5403,0;3.5827,3.4959,0;1.2132,2.441,0;-.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;2.2498,3.8306,0;-1.36,.5838,0;2.9015,5.0916,0;1.0376,.0273,0;.8322,3.7588,0;-1.0404,1.9719,0;2.6208,5.8739,0;1.3597,1.4149,0;.0608,4.9563,0;-1.8149,7.184,0;-1.0482,7.826,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.6433,7.5448,0;2.6433,7.5359,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.9071,-1.0422,0;-3.8263,11.0473,0;5.756,-1.8579,0;-5.0184,9.0798,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0637,3.4925,0;-3.7449,.5497,0;1.7213,8.7941,0;
Duplicates	ChEBI8256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8256.sdf