CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180799 (96586)

Formula C₂₄H₃₀O₁₃

MW 526.49

InChIKey HKVGJQVJNQRJPO-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.44

logP -0.7226

PSA 212.67

MR 122.956

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.67971

PM7_Total_Energy_ev -7191.35915

PM7_Electronic_Energy_ev -65983.82973

PM7_Dipole_Debye 1.52176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 476.78

PM7_COSMO_Volue_cubic_ang 596.05

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.353190509099286

OPENEYE_Name (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-carboxylic acid

SMILES c1cc(c(cc1CCOC(=O)CC2C(=COC(C2=CC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)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)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1

AuxInfo 1/1/N:20,10,1,2,21,24,3,22,23,7,4,9,13,8,5,6,18,12,16,15,17,11,14,19,35,29,30,26,33,32,34,25,31,36,27,28,37/E:(32,33)/F:20,10,1,2,21,24,3,22,23,7,4,9,13,8,5,6,18,12,16,15,17,11,14,19,35,29,30,26,33,32,34,31,25,36,27,28,37/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;w9;s8;;s8s9;s9;;s15;s15;s16;s17;s10;s4;s12s13;s18;s21;d11;d12;s7s14;s18s19;s5;s6;s11;s15;s16;s17;s23;s12s24;s14s19;s1;s2;s3;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;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;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;-1.7313,-1.0038,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;4.5039,1.5027,0;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;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;-2.164,-1.2544,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1695,0;4.9967,1.4178,0;

Duplicates ChEBI180799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180799.sdf

Formula	C₂₄H₃₀O₁₃
MW	526.49
InChIKey	HKVGJQVJNQRJPO-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.44
logP	-0.7226
PSA	212.67
MR	122.956
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.67971
PM7_Total_Energy_ev	-7191.35915
PM7_Electronic_Energy_ev	-65983.82973
PM7_Dipole_Debye	1.52176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	476.78
PM7_COSMO_Volue_cubic_ang	596.05
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.353190509099286
OPENEYE_Name	(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-carboxylic acid
SMILES	c1cc(c(cc1CCOC(=O)CC2C(=COC(C2=CC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)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)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1
AuxInfo	1/1/N:20,10,1,2,21,24,3,22,23,7,4,9,13,8,5,6,18,12,16,15,17,11,14,19,35,29,30,26,33,32,34,25,31,36,27,28,37/E:(32,33)/F:20,10,1,2,21,24,3,22,23,7,4,9,13,8,5,6,18,12,16,15,17,11,14,19,35,29,30,26,33,32,34,31,25,36,27,28,37/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;w9;s8;;s8s9;s9;;s15;s15;s16;s17;s10;s4;s12s13;s18;s21;d11;d12;s7s14;s18s19;s5;s6;s11;s15;s16;s17;s23;s12s24;s14s19;s1;s2;s3;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;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;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;-1.7313,-1.0038,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;4.5039,1.5027,0;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;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;-2.164,-1.2544,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1695,0;4.9967,1.4178,0;
Duplicates	ChEBI180799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180799.sdf