CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7747 (3458)

Formula C₂₅H₃₂O₁₃

MW 540.52

InChIKey RFWGABANNQMHMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.69

logP -0.6342

PSA 201.67

MR 127.276

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.99509

PM7_Total_Energy_ev -7340.57462

PM7_Electronic_Energy_ev -73611.18303

PM7_Dipole_Debye 3.17711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 456.71

PM7_COSMO_Volue_cubic_ang 623.7

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.112

PM7_Electronigativity_ev 4.112

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 1.9762206638616175

OPENEYE_Name methyl (4~{S},5~{E},6~{S})-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylate

SMILES c1cc(c(cc1CCOC(=O)CC2C(=COC(C2=CC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3

InChI_3D 1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

AuxInfo 1/0/N:20,21,10,1,2,22,25,3,23,24,7,4,9,13,8,5,6,18,12,16,15,17,11,14,19,35,30,31,27,33,32,34,26,36,37,28,29,38/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;w9;s8;;s8s9;s9;;s15;s15;s16;s17;s10;;s4;s12s13;s18;s22;d11;d12;s7s14;s18s19;s5;s6;s15;s16;s17;s24;s11s21;s12s25;s14s19;s1;s2;s3;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;/rC:5.1805,-3.4894,0;5.8259,-4.2533,0;3.8519,-4.6054,0;4.1952,-3.6606,0;5.4825,-5.198,0;4.4938,-5.3789,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-1.7328,-.0038,0;1.2841,-1.5333,0;;.8675,1.5027,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;1.8182,4.0831,0;2.5995,.495,0;-2.5966,-1.505,0;3.5532,-2.894,0;.642,-.7667,0;4.1582,2.441,0;2.9111,-2.1273,0;-2.5995,.495,0;.9412,-2.4727,0;0,2.0104,0;2.6857,3.5754,0;6.1279,-5.9618,0;4.1522,-6.3187,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;4.5039,1.5027,0;-1.7313,-1.0038,0;2.2691,-1.3606,0;1.4725,3.1448,0;5.3512,-3.0194,0;6.3181,-4.1655,0;3.3592,-4.691,0;-1.3012,1.7514,0;1.7321,-.5038,0;-.321,-.3833,0;1.3597,1.4149,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;4.0454,4.1709,0;1.326,4.1709,0;2.8489,.0616,0;3.0329,.7444,0;2.3502,.9284,0;-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;.2587,-1.0877,0;1.0254,-.4456,0;4.6274,2.6139,0;3.689,2.2682,0;2.5278,-2.4483,0;3.2944,-1.8063,0;6.62,-5.8733,0;4.4738,-6.7016,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1695,0;4.9967,1.4178,0;

Duplicates ChEBI7747

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7747.sdf

Formula	C₂₅H₃₂O₁₃
MW	540.52
InChIKey	RFWGABANNQMHMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.69
logP	-0.6342
PSA	201.67
MR	127.276
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.99509
PM7_Total_Energy_ev	-7340.57462
PM7_Electronic_Energy_ev	-73611.18303
PM7_Dipole_Debye	3.17711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	456.71
PM7_COSMO_Volue_cubic_ang	623.7
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.112
PM7_Electronigativity_ev	4.112
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	1.9762206638616175
OPENEYE_Name	methyl (4~{S},5~{E},6~{S})-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylate
SMILES	c1cc(c(cc1CCOC(=O)CC2C(=COC(C2=CC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3
InChI_3D	1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
AuxInfo	1/0/N:20,21,10,1,2,22,25,3,23,24,7,4,9,13,8,5,6,18,12,16,15,17,11,14,19,35,30,31,27,33,32,34,26,36,37,28,29,38/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;w9;s8;;s8s9;s9;;s15;s15;s16;s17;s10;;s4;s12s13;s18;s22;d11;d12;s7s14;s18s19;s5;s6;s15;s16;s17;s24;s11s21;s12s25;s14s19;s1;s2;s3;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;/rC:5.1805,-3.4894,0;5.8259,-4.2533,0;3.8519,-4.6054,0;4.1952,-3.6606,0;5.4825,-5.198,0;4.4938,-5.3789,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-1.7328,-.0038,0;1.2841,-1.5333,0;;.8675,1.5027,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;1.8182,4.0831,0;2.5995,.495,0;-2.5966,-1.505,0;3.5532,-2.894,0;.642,-.7667,0;4.1582,2.441,0;2.9111,-2.1273,0;-2.5995,.495,0;.9412,-2.4727,0;0,2.0104,0;2.6857,3.5754,0;6.1279,-5.9618,0;4.1522,-6.3187,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;4.5039,1.5027,0;-1.7313,-1.0038,0;2.2691,-1.3606,0;1.4725,3.1448,0;5.3512,-3.0194,0;6.3181,-4.1655,0;3.3592,-4.691,0;-1.3012,1.7514,0;1.7321,-.5038,0;-.321,-.3833,0;1.3597,1.4149,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;4.0454,4.1709,0;1.326,4.1709,0;2.8489,.0616,0;3.0329,.7444,0;2.3502,.9284,0;-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;.2587,-1.0877,0;1.0254,-.4456,0;4.6274,2.6139,0;3.689,2.2682,0;2.5278,-2.4483,0;3.2944,-1.8063,0;6.62,-5.8733,0;4.4738,-6.7016,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1695,0;4.9967,1.4178,0;
Duplicates	ChEBI7747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7747.sdf