CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181286_s0 (96894)

Formula C₂₄H₃₀O₁₁

MW 494.49

InChIKey FKMASXTUONWHBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.24

logP -1.0313

PSA 186.37

MR 119.745

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.88496

PM7_Total_Energy_ev -6600.88229

PM7_Electronic_Energy_ev -58025.97122

PM7_Dipole_Debye 3.37371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 472.13

PM7_COSMO_Volue_cubic_ang 575.76

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.5942990407537745

OPENEYE_Name [4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl (2~{R},3~{S})-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate

SMILES c1cc(ccc1CC(C(=O)OCc2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O)(C(C)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@]([C@@H](O)C)(Cc2ccc(cc2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3

InChI_3D 1S/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3/t13-,18+,19+,20-,21-,22+,24+/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,20,22,21,23,9,10,11,12,17,15,14,16,18,13,24,31,32,27,29,28,30,25,33,35,34,26/E:(2,3)(4,5)(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;s9;s10;s17;s19;s13s20s23;d13;s17s18;s11;s14;s15;s16;s22;s23;s24;s12s18;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;s30;s31;s32;s33;/rC:-4.1307,6.3106,0;-5.2407,7.6441,0;-1.541,4.3938,0;-.2076,5.5038,0;-4.9032,5.6676,0;-6.0132,7.001,0;-.8979,3.6212,0;.4355,4.7312,0;-4.3033,7.2957,0;-1.1926,5.3312,0;-5.8484,6.0095,0;.0936,3.786,0;-2.1264,7.8066,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.229,9.8547,0;-3.5347,7.9354,0;-1.8323,6.0997,0;-2.5903,1.1954,0;-1.9976,9.215,0;-2.7662,8.5752,0;-1.1409,7.9764,0;0,2.0104,0;-6.617,5.3697,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.6374,9.9835,0;-3.4059,9.3438,0;1.2132,2.441,0;-2.4721,6.8683,0;-3.6612,6.1385,0;-5.3248,8.137,0;-2.0339,4.3096,0;-.0354,5.9732,0;-4.8169,5.1751,0;-6.4819,7.1753,0;-1.0722,3.1526,0;.928,4.8176,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.9091,9.4705,0;-1.5489,10.239,0;-.8447,10.1746,0;-3.8546,8.3197,0;-3.2149,7.5511,0;-1.4481,6.4196,0;-2.2166,5.7798,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.6777,8.8307,0;-6.5321,4.877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-2.4645,10.4527,0;-3.8987,9.2589,0;

Duplicates ChEBI181286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181286_s0.sdf

Formula	C₂₄H₃₀O₁₁
MW	494.49
InChIKey	FKMASXTUONWHBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.24
logP	-1.0313
PSA	186.37
MR	119.745
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.88496
PM7_Total_Energy_ev	-6600.88229
PM7_Electronic_Energy_ev	-58025.97122
PM7_Dipole_Debye	3.37371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	472.13
PM7_COSMO_Volue_cubic_ang	575.76
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.5942990407537745
OPENEYE_Name	[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl (2~{R},3~{S})-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
SMILES	c1cc(ccc1CC(C(=O)OCc2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O)(C(C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@]([C@@H](O)C)(Cc2ccc(cc2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3
InChI_3D	1S/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3/t13-,18+,19+,20-,21-,22+,24+/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,20,22,21,23,9,10,11,12,17,15,14,16,18,13,24,31,32,27,29,28,30,25,33,35,34,26/E:(2,3)(4,5)(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;s9;s10;s17;s19;s13s20s23;d13;s17s18;s11;s14;s15;s16;s22;s23;s24;s12s18;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;s30;s31;s32;s33;/rC:-4.1307,6.3106,0;-5.2407,7.6441,0;-1.541,4.3938,0;-.2076,5.5038,0;-4.9032,5.6676,0;-6.0132,7.001,0;-.8979,3.6212,0;.4355,4.7312,0;-4.3033,7.2957,0;-1.1926,5.3312,0;-5.8484,6.0095,0;.0936,3.786,0;-2.1264,7.8066,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.229,9.8547,0;-3.5347,7.9354,0;-1.8323,6.0997,0;-2.5903,1.1954,0;-1.9976,9.215,0;-2.7662,8.5752,0;-1.1409,7.9764,0;0,2.0104,0;-6.617,5.3697,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.6374,9.9835,0;-3.4059,9.3438,0;1.2132,2.441,0;-2.4721,6.8683,0;-3.6612,6.1385,0;-5.3248,8.137,0;-2.0339,4.3096,0;-.0354,5.9732,0;-4.8169,5.1751,0;-6.4819,7.1753,0;-1.0722,3.1526,0;.928,4.8176,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.9091,9.4705,0;-1.5489,10.239,0;-.8447,10.1746,0;-3.8546,8.3197,0;-3.2149,7.5511,0;-1.4481,6.4196,0;-2.2166,5.7798,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.6777,8.8307,0;-6.5321,4.877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-2.4645,10.4527,0;-3.8987,9.2589,0;
Duplicates	ChEBI181286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181286_s0.sdf