CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184426_s0 (99147)

Formula C₂₇H₃₄O₁₄

MW 582.56

InChIKey DKRXODJAISNRGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.45

logP -0.7966

PSA 207.74

MR 136.152

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.49414

PM7_Total_Energy_ev -7909.08929

PM7_Electronic_Energy_ev -78471.89851

PM7_Dipole_Debye 4.53727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 526.87

PM7_COSMO_Volue_cubic_ang 670.79

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.7268956501069646

OPENEYE_Name methyl (4~{S},5~{E},6~{R})-5-(2-acetoxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxo-ethyl]-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-carboxylate

SMILES c1cc(ccc1CCOC(=O)CC2C(=COC(C2=CCOC(=O)C)OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H](/C/2=CCOC(=O)C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3

InChI_3D 1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+/t18-,20+,22+,23-,24-,26+,27-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,10,27,24,25,26,7,12,5,6,9,14,8,19,13,17,16,18,11,15,20,37,29,33,30,35,34,36,28,38,39,40,31,32,41/E:(3,4)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;w9;s8;;;s8s9;s9;;s16;s16;s17;s18;s12;;s5;s10;s13s14;s19;s23;d11;d12;d13;s7s15;s19s20;s6;s16;s17;s18;s26;s11s22;s12s24;s13s27;s15s20;s1;s2;s3;s4;s7;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;s36;s37;/rC:5.1797,-3.4851,0;3.8495,-4.599,0;5.8251,-4.2557,0;4.4949,-5.3697,0;4.1952,-3.6606,0;5.486,-5.2019,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-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;4.3301,-.5075,0;-2.5966,-1.505,0;3.5532,-2.894,0;2.5995,.495,0;.642,-.7667,0;-1.2871,3.648,0;2.9111,-2.1273,0;-2.5995,.495,0;5.1983,.9912,0;.9412,-2.4727,0;0,2.0104,0;.5694,3.5559,0;6.128,-5.9686,0;3.5992,5.3777,0;1.5055,6.9085,0;3.3267,2.796,0;-2.159,3.1582,0;-1.7313,-1.0038,0;3.4663,.9937,0;2.2691,-1.3606,0;1.2132,2.441,0;5.3505,-3.0151,0;3.3569,-4.6847,0;6.3173,-4.1679,0;4.3221,-5.8389,0;-1.3012,1.7514,0;1.7321,-.5038,0;-.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;4.8301,-.5082,0;3.8301,-.5068,0;4.3294,-1.0075,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.1698,-3.215,0;3.9365,-2.5729,0;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;2.5278,-2.4483,0;3.2944,-1.8063,0;6.6205,-5.8823,0;3.7735,5.8463,0;1.1878,7.2946,0;3.8197,2.8794,0;-2.589,3.4133,0;

Duplicates ChEBI184426_s0;ChEBI191694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184426_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184426_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184426_s0.sdf

Formula	C₂₇H₃₄O₁₄
MW	582.56
InChIKey	DKRXODJAISNRGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.45
logP	-0.7966
PSA	207.74
MR	136.152
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.49414
PM7_Total_Energy_ev	-7909.08929
PM7_Electronic_Energy_ev	-78471.89851
PM7_Dipole_Debye	4.53727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	526.87
PM7_COSMO_Volue_cubic_ang	670.79
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.7268956501069646
OPENEYE_Name	methyl (4~{S},5~{E},6~{R})-5-(2-acetoxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxo-ethyl]-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-carboxylate
SMILES	c1cc(ccc1CCOC(=O)CC2C(=COC(C2=CCOC(=O)C)OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H](/C/2=CCOC(=O)C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3
InChI_3D	1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+/t18-,20+,22+,23-,24-,26+,27-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,10,27,24,25,26,7,12,5,6,9,14,8,19,13,17,16,18,11,15,20,37,29,33,30,35,34,36,28,38,39,40,31,32,41/E:(3,4)(5,6)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;w9;s8;;;s8s9;s9;;s16;s16;s17;s18;s12;;s5;s10;s13s14;s19;s23;d11;d12;d13;s7s15;s19s20;s6;s16;s17;s18;s26;s11s22;s12s24;s13s27;s15s20;s1;s2;s3;s4;s7;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;s36;s37;/rC:5.1797,-3.4851,0;3.8495,-4.599,0;5.8251,-4.2557,0;4.4949,-5.3697,0;4.1952,-3.6606,0;5.486,-5.2019,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-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;4.3301,-.5075,0;-2.5966,-1.505,0;3.5532,-2.894,0;2.5995,.495,0;.642,-.7667,0;-1.2871,3.648,0;2.9111,-2.1273,0;-2.5995,.495,0;5.1983,.9912,0;.9412,-2.4727,0;0,2.0104,0;.5694,3.5559,0;6.128,-5.9686,0;3.5992,5.3777,0;1.5055,6.9085,0;3.3267,2.796,0;-2.159,3.1582,0;-1.7313,-1.0038,0;3.4663,.9937,0;2.2691,-1.3606,0;1.2132,2.441,0;5.3505,-3.0151,0;3.3569,-4.6847,0;6.3173,-4.1679,0;4.3221,-5.8389,0;-1.3012,1.7514,0;1.7321,-.5038,0;-.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;4.8301,-.5082,0;3.8301,-.5068,0;4.3294,-1.0075,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;3.1698,-3.215,0;3.9365,-2.5729,0;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;2.5278,-2.4483,0;3.2944,-1.8063,0;6.6205,-5.8823,0;3.7735,5.8463,0;1.1878,7.2946,0;3.8197,2.8794,0;-2.589,3.4133,0;
Duplicates	ChEBI184426_s0;ChEBI191694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184426_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184426_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184426_s0.sdf