CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182280_s0 (97472)

Formula C₂₆H₃₀O₁₃

MW 550.52

InChIKey JGHUOJAZXGSFRI-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.78

logP -0.51

PSA 198.51

MR 130.127

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.80388

PM7_Total_Energy_ev -7436.16606

PM7_Electronic_Energy_ev -70197.01713

PM7_Dipole_Debye 5.32029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 500.87

PM7_COSMO_Volue_cubic_ang 627.97

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 3.130212527964206

OPENEYE_Name (4~{S},5~{E},6~{R})-4-(2-methoxy-2-oxo-ethyl)-5-[2-[(~{E})-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylic acid

SMILES c1ccc(cc1)C=CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CC(=O)OC

Canonical_SMILES COC(=O)C[C@H]1/C(=CCOC(=O)/C=C/c2ccccc2)/[C@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9+/t16-,18+,21+,22-,23-,25+,26-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,10,12,11,24,25,26,7,6,9,16,8,21,14,15,19,18,20,13,17,22,36,28,29,34,33,35,27,32,38,37,30,31,39/E:(3,4)(5,6)(33,34)/F:23,1,2,3,4,5,10,12,11,24,25,26,7,6,9,16,8,21,14,15,19,18,20,13,17,22,36,28,29,34,33,35,32,27,38,37,30,31,39/E:(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;w9;w10;s8;s12;;s8s9;s9;;s18;s18;s19;s20;;s11;s15s16;s21;d13;d14;d15;s7s17;s21s22;s13;s18;s19;s20;s26;s14s24;s15s23;s17s22;s1;s2;s3;s4;s5;s7;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s32;s33;s34;s35;s36;/rC:5.1911,-4.0192,0;4.3243,-3.5204,0;6.0593,-3.5229,0;4.3258,-2.5152,0;6.0608,-2.5177,0;5.194,-2.0088,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;5.1954,-1.0088,0;1.7328,-.0038,0;4.3301,-.5075,0;-1.7328,-.0038,0;4.3316,.4925,0;1.2841,-1.5333,0;;.8675,1.5027,0;1.8737,5.0857,0;.8908,5.27,0;2.2111,4.1443,0;.2387,4.505,0;1.5589,3.3794,0;1.5832,-3.2394,0;2.5995,.495,0;.642,-.7667,0;-1.2871,3.648,0;-2.5995,.495,0;5.1983,.9912,0;2.2691,-1.3606,0;0,2.0104,0;.5694,3.5559,0;-1.7313,-1.0038,0;3.5992,5.3777,0;1.5055,6.9085,0;3.3267,2.796,0;-2.159,3.1582,0;3.4663,.9937,0;.9412,-2.4727,0;1.2132,2.441,0;5.1904,-4.5192,0;3.8913,-3.7704,0;6.4916,-3.7742,0;3.8924,-2.2659,0;6.4949,-2.2696,0;-1.3012,1.7514,0;5.6288,-.7594,0;1.7321,-.5038,0;3.8968,-.7569,0;-.321,-.3833,0;1.3597,1.4149,0;1.8782,5.5857,0;.46,5.5238,0;2.6456,4.3917,0;-.079,4.8912,0;1.9905,3.1268,0;1.1999,-3.5604,0;1.9665,-2.9183,0;1.9042,-3.6227,0;2.8489,.0616,0;2.3502,.9284,0;.2587,-1.0877,0;1.0254,-.4456,0;-1.532,4.0839,0;-1.0422,3.2121,0;-2.164,-1.2544,0;3.7735,5.8463,0;1.1878,7.2946,0;3.8197,2.8794,0;-2.589,3.4133,0;

Duplicates ChEBI182280_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182280_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182280_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182280_s0.sdf

Formula	C₂₆H₃₀O₁₃
MW	550.52
InChIKey	JGHUOJAZXGSFRI-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.78
logP	-0.51
PSA	198.51
MR	130.127
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.80388
PM7_Total_Energy_ev	-7436.16606
PM7_Electronic_Energy_ev	-70197.01713
PM7_Dipole_Debye	5.32029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	500.87
PM7_COSMO_Volue_cubic_ang	627.97
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	3.130212527964206
OPENEYE_Name	(4~{S},5~{E},6~{R})-4-(2-methoxy-2-oxo-ethyl)-5-[2-[(~{E})-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylic acid
SMILES	c1ccc(cc1)C=CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CC(=O)OC
Canonical_SMILES	COC(=O)C[C@H]1/C(=CCOC(=O)/C=C/c2ccccc2)/[C@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9+/t16-,18+,21+,22-,23-,25+,26-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,10,12,11,24,25,26,7,6,9,16,8,21,14,15,19,18,20,13,17,22,36,28,29,34,33,35,27,32,38,37,30,31,39/E:(3,4)(5,6)(33,34)/F:23,1,2,3,4,5,10,12,11,24,25,26,7,6,9,16,8,21,14,15,19,18,20,13,17,22,36,28,29,34,33,35,32,27,38,37,30,31,39/E:(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;w9;w10;s8;s12;;s8s9;s9;;s18;s18;s19;s20;;s11;s15s16;s21;d13;d14;d15;s7s17;s21s22;s13;s18;s19;s20;s26;s14s24;s15s23;s17s22;s1;s2;s3;s4;s5;s7;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s32;s33;s34;s35;s36;/rC:5.1911,-4.0192,0;4.3243,-3.5204,0;6.0593,-3.5229,0;4.3258,-2.5152,0;6.0608,-2.5177,0;5.194,-2.0088,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;5.1954,-1.0088,0;1.7328,-.0038,0;4.3301,-.5075,0;-1.7328,-.0038,0;4.3316,.4925,0;1.2841,-1.5333,0;;.8675,1.5027,0;1.8737,5.0857,0;.8908,5.27,0;2.2111,4.1443,0;.2387,4.505,0;1.5589,3.3794,0;1.5832,-3.2394,0;2.5995,.495,0;.642,-.7667,0;-1.2871,3.648,0;-2.5995,.495,0;5.1983,.9912,0;2.2691,-1.3606,0;0,2.0104,0;.5694,3.5559,0;-1.7313,-1.0038,0;3.5992,5.3777,0;1.5055,6.9085,0;3.3267,2.796,0;-2.159,3.1582,0;3.4663,.9937,0;.9412,-2.4727,0;1.2132,2.441,0;5.1904,-4.5192,0;3.8913,-3.7704,0;6.4916,-3.7742,0;3.8924,-2.2659,0;6.4949,-2.2696,0;-1.3012,1.7514,0;5.6288,-.7594,0;1.7321,-.5038,0;3.8968,-.7569,0;-.321,-.3833,0;1.3597,1.4149,0;1.8782,5.5857,0;.46,5.5238,0;2.6456,4.3917,0;-.079,4.8912,0;1.9905,3.1268,0;1.1999,-3.5604,0;1.9665,-2.9183,0;1.9042,-3.6227,0;2.8489,.0616,0;2.3502,.9284,0;.2587,-1.0877,0;1.0254,-.4456,0;-1.532,4.0839,0;-1.0422,3.2121,0;-2.164,-1.2544,0;3.7735,5.8463,0;1.1878,7.2946,0;3.8197,2.8794,0;-2.589,3.4133,0;
Duplicates	ChEBI182280_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182280_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182280_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182280_s0.sdf