CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188067 (102434)

Formula C₂₆H₃₀O₁₂

MW 534.52

InChIKey JXPISHHFQKDJPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP -1.0697

PSA 195.6

MR 128.831

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.0083

PM7_Total_Energy_ev -7140.0437

PM7_Electronic_Energy_ev -63971.0495

PM7_Dipole_Debye 5.86114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 505.88

PM7_COSMO_Volue_cubic_ang 600.78

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.9616529017857145

OPENEYE_Name (~{E})-3-[4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-phenyl]-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=Cc2ccc(c(c2)O)OC3C(C(C(C(O3)CO)OC4C(C(C(CO4)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)c2ccccc2)[C@@H]([C@H]([C@H]1O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2

InChI_3D 1S/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2/b8-6+/t17-,19+,20-,21+,22+,23+,24-,25+,26+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,13,6,14,7,8,26,16,10,9,15,12,17,11,23,18,19,21,22,20,24,25,36,27,30,31,32,33,34,35,28,37,29,38/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s10;w13;s9s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d15;s16s24;s23s25;s12;s17;s18;s19;s21;s22;s26;s11s25;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/rC:10.2756,10.5664,0;10.9097,9.7931,0;9.2879,10.4096,0;10.5525,8.8535,0;8.9308,9.47,0;6.5195,5.5642,0;5.533,5.4002,0;6.24,7.2766,0;9.5612,8.6872,0;6.8762,6.4984,0;4.8968,6.1784,0;5.247,7.1206,0;7.8634,6.658,0;8.2187,7.5928,0;9.2059,7.7524,0;-.8675,1.5027,0;-.8675,.4975,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;1.2288,6.7339,0;9.8377,6.9773,0;0,2.0104,0;2.6946,5.5909,0;4.614,7.8947,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;4.5392,4.2399,0;.8886,7.6743,0;3.9103,6.0144,0;1.2132,2.441,0;10.4533,11.0337,0;11.4032,9.8736,0;8.9726,10.7976,0;10.8696,8.4669,0;8.4369,9.3916,0;6.836,5.1771,0;5.3567,4.9323,0;6.4183,7.7437,0;8.1793,6.2705,0;7.9028,7.9803,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;.7586,6.5638,0;1.6989,6.904,0;4.1206,7.8142,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6242,1.7636,0;2.9122,.4164,0;4.8579,3.8547,0;.3963,7.7621,0;

Duplicates ChEBI188067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188067.sdf

Formula	C₂₆H₃₀O₁₂
MW	534.52
InChIKey	JXPISHHFQKDJPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	-1.0697
PSA	195.6
MR	128.831
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.0083
PM7_Total_Energy_ev	-7140.0437
PM7_Electronic_Energy_ev	-63971.0495
PM7_Dipole_Debye	5.86114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	505.88
PM7_COSMO_Volue_cubic_ang	600.78
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.9616529017857145
OPENEYE_Name	(~{E})-3-[4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-phenyl]-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=Cc2ccc(c(c2)O)OC3C(C(C(C(O3)CO)OC4C(C(C(CO4)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)c2ccccc2)[C@@H]([C@H]([C@H]1O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2
InChI_3D	1S/C26H30O12/c27-11-19-24(38-25-22(33)20(31)17(30)12-35-25)21(32)23(34)26(37-19)36-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-27,29-34H,11-12H2/b8-6+/t17-,19+,20-,21+,22+,23+,24-,25+,26+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,13,6,14,7,8,26,16,10,9,15,12,17,11,23,18,19,21,22,20,24,25,36,27,30,31,32,33,34,35,28,37,29,38/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s10;w13;s9s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d15;s16s24;s23s25;s12;s17;s18;s19;s21;s22;s26;s11s25;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/rC:10.2756,10.5664,0;10.9097,9.7931,0;9.2879,10.4096,0;10.5525,8.8535,0;8.9308,9.47,0;6.5195,5.5642,0;5.533,5.4002,0;6.24,7.2766,0;9.5612,8.6872,0;6.8762,6.4984,0;4.8968,6.1784,0;5.247,7.1206,0;7.8634,6.658,0;8.2187,7.5928,0;9.2059,7.7524,0;-.8675,1.5027,0;-.8675,.4975,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;1.2288,6.7339,0;9.8377,6.9773,0;0,2.0104,0;2.6946,5.5909,0;4.614,7.8947,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;4.5392,4.2399,0;.8886,7.6743,0;3.9103,6.0144,0;1.2132,2.441,0;10.4533,11.0337,0;11.4032,9.8736,0;8.9726,10.7976,0;10.8696,8.4669,0;8.4369,9.3916,0;6.836,5.1771,0;5.3567,4.9323,0;6.4183,7.7437,0;8.1793,6.2705,0;7.9028,7.9803,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;1.3314,5.0034,0;1.3597,1.4149,0;4.0508,4.9875,0;.7586,6.5638,0;1.6989,6.904,0;4.1206,7.8142,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.6242,1.7636,0;2.9122,.4164,0;4.8579,3.8547,0;.3963,7.7621,0;
Duplicates	ChEBI188067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188067.sdf