CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5646 (2418)

Formula C₂₉H₃₆O₁₇

MW 656.59

InChIKey IKASMYQBXBUEQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 17

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.74

logP -2.5526

PSA 285.75

MR 150.747

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -645.38214

PM7_Total_Energy_ev -9066.212

PM7_Electronic_Energy_ev -94388.03107

PM7_Dipole_Debye 2.19807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 554.68

PM7_COSMO_Volue_cubic_ang 743.23

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.012439926351267

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-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)OCC(c3ccc(c(c3)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)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/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2

InChI_3D 1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1

AuxInfo 1/0/N:1,13,2,3,4,14,5,6,26,27,28,7,8,9,10,11,12,29,22,23,15,18,16,20,21,19,17,25,24,41,42,33,34,35,36,43,30,38,37,39,40,46,31,32,44,45/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;;s8s28;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s18;s20;s21;s26;s27;s29;s15s19;s17s24;s25s28;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;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;-2.5903,1.1954,0;2.1433,7.5403,0;-.7895,6.7383,0;-1.4316,7.505,0;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;-2.1982,6.863,0;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;-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;-1.0482,7.826,0;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;-2.1119,6.3705,0;

Duplicates ChEBI5646

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5646.sdf

Formula	C₂₉H₃₆O₁₇
MW	656.59
InChIKey	IKASMYQBXBUEQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	17
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.74
logP	-2.5526
PSA	285.75
MR	150.747
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-645.38214
PM7_Total_Energy_ev	-9066.212
PM7_Electronic_Energy_ev	-94388.03107
PM7_Dipole_Debye	2.19807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	554.68
PM7_COSMO_Volue_cubic_ang	743.23
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.012439926351267
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-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)OCC(c3ccc(c(c3)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)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/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2
InChI_3D	1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
AuxInfo	1/0/N:1,13,2,3,4,14,5,6,26,27,28,7,8,9,10,11,12,29,22,23,15,18,16,20,21,19,17,25,24,41,42,33,34,35,36,43,30,38,37,39,40,46,31,32,44,45/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;;s8s28;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s18;s20;s21;s26;s27;s29;s15s19;s17s24;s25s28;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;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;-2.5903,1.1954,0;2.1433,7.5403,0;-.7895,6.7383,0;-1.4316,7.505,0;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;-2.1982,6.863,0;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;-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;-1.0482,7.826,0;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;-2.1119,6.3705,0;
Duplicates	ChEBI5646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5646.sdf