CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190755_s0 (104649)

Formula C₂₆H₃₀O₁₄

MW 566.51

InChIKey PHLZFRGLHZUWLW-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.72

logP -1.9877

PSA 236.06

MR 132.735

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.38415

PM7_Total_Energy_ev -7731.39793

PM7_Electronic_Energy_ev -68380.41445

PM7_Dipole_Debye 5.48152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 524.55

PM7_COSMO_Volue_cubic_ang 628.2

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.909690607734807

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[4-[(~{E})-2-[3-hydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O)O)O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O14/c27-10-16-17(29)18(30)21(33)25(39-16)38-15-8-12(7-13(28)9-15)2-1-11-3-5-14(6-4-11)37-26-22(34)19(31)20(32)23(40-26)24(35)36/h1-9,16-23,25-34H,10H2,(H,35,36)/f/h35H

InChI_3D 1S/C26H30O14/c27-10-16-17(29)18(30)21(33)25(39-16)38-15-8-12(7-13(28)9-15)2-1-11-3-5-14(6-4-11)37-26-22(34)19(31)20(32)23(40-26)24(35)36/h1-9,16-23,25-34H,10H2,(H,35,36)/b2-1+/t16-,17-,18+,19+,20-,21+,22+,23-,25-,26+/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,26,8,9,11,10,12,23,20,19,18,17,22,21,16,15,25,24,38,30,35,34,33,32,37,36,27,31,39,40,29,28/E:(3,4)(5,6)(35,36)/F:13,14,1,2,3,4,5,6,7,26,8,9,11,10,12,23,20,19,18,17,22,21,16,15,25,24,38,30,35,34,33,32,37,36,31,27,39,40,29,28/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d15;s16s24;s23s25;s11;s15;s17;s18;s19;s20;s21;s22;s26;s10s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;7.1375,3.4623,0;6.8455,5.1727,0;8.4726,4.5705,0;4.1799,2.9521,0;6.4966,4.23,0;2.1987,2.6108,0;8.1237,3.6278,0;7.8353,5.3478,0;5.1654,3.1219,0;5.5111,4.0602,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;6.6782,8.559,0;7.5436,9.0603,0;.8675,.4975,0;6.6739,7.559,0;8.4134,8.5564,0;.8675,1.5027,0;7.5437,7.0551,0;10.1375,8.2568,0;-.5734,3.2096,0;0,2.0104,0;8.4178,7.5513,0;8.7613,2.8574,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.9541,8.2593,0;6.418,10.4003,0;1.8525,.6702,0;6.3296,6.6201,0;11.1228,8.0856,0;1.2132,2.441,0;8.1823,6.2856,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;6.964,2.9934,0;6.525,5.5565,0;8.9657,4.6533,0;5.4853,2.7376,0;5.1912,4.4445,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;6.5075,9.0289,0;7.8651,9.4431,0;1.0376,.0273,0;6.1818,7.6475,0;8.5841,9.0263,0;1.3597,1.4149,0;7.221,6.6732,0;10.2231,8.7494,0;10.0519,7.7642,0;9.2543,2.9409,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.6336,8.6431,0;6.5888,10.8702,0;2.1735,.2869,0;5.837,6.5345,0;11.4432,8.4694,0;

Duplicates ChEBI190755_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190755_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190755_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190755_s0.sdf

Formula	C₂₆H₃₀O₁₄
MW	566.51
InChIKey	PHLZFRGLHZUWLW-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.72
logP	-1.9877
PSA	236.06
MR	132.735
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.38415
PM7_Total_Energy_ev	-7731.39793
PM7_Electronic_Energy_ev	-68380.41445
PM7_Dipole_Debye	5.48152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	524.55
PM7_COSMO_Volue_cubic_ang	628.2
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.909690607734807
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[4-[(~{E})-2-[3-hydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O)O)O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O14/c27-10-16-17(29)18(30)21(33)25(39-16)38-15-8-12(7-13(28)9-15)2-1-11-3-5-14(6-4-11)37-26-22(34)19(31)20(32)23(40-26)24(35)36/h1-9,16-23,25-34H,10H2,(H,35,36)/f/h35H
InChI_3D	1S/C26H30O14/c27-10-16-17(29)18(30)21(33)25(39-16)38-15-8-12(7-13(28)9-15)2-1-11-3-5-14(6-4-11)37-26-22(34)19(31)20(32)23(40-26)24(35)36/h1-9,16-23,25-34H,10H2,(H,35,36)/b2-1+/t16-,17-,18+,19+,20-,21+,22+,23-,25-,26+/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,26,8,9,11,10,12,23,20,19,18,17,22,21,16,15,25,24,38,30,35,34,33,32,37,36,27,31,39,40,29,28/E:(3,4)(5,6)(35,36)/F:13,14,1,2,3,4,5,6,7,26,8,9,11,10,12,23,20,19,18,17,22,21,16,15,25,24,38,30,35,34,33,32,37,36,31,27,39,40,29,28/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d15;s16s24;s23s25;s11;s15;s17;s18;s19;s20;s21;s22;s26;s10s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;7.1375,3.4623,0;6.8455,5.1727,0;8.4726,4.5705,0;4.1799,2.9521,0;6.4966,4.23,0;2.1987,2.6108,0;8.1237,3.6278,0;7.8353,5.3478,0;5.1654,3.1219,0;5.5111,4.0602,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;6.6782,8.559,0;7.5436,9.0603,0;.8675,.4975,0;6.6739,7.559,0;8.4134,8.5564,0;.8675,1.5027,0;7.5437,7.0551,0;10.1375,8.2568,0;-.5734,3.2096,0;0,2.0104,0;8.4178,7.5513,0;8.7613,2.8574,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.9541,8.2593,0;6.418,10.4003,0;1.8525,.6702,0;6.3296,6.6201,0;11.1228,8.0856,0;1.2132,2.441,0;8.1823,6.2856,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;6.964,2.9934,0;6.525,5.5565,0;8.9657,4.6533,0;5.4853,2.7376,0;5.1912,4.4445,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;6.5075,9.0289,0;7.8651,9.4431,0;1.0376,.0273,0;6.1818,7.6475,0;8.5841,9.0263,0;1.3597,1.4149,0;7.221,6.6732,0;10.2231,8.7494,0;10.0519,7.7642,0;9.2543,2.9409,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;4.6336,8.6431,0;6.5888,10.8702,0;2.1735,.2869,0;5.837,6.5345,0;11.4432,8.4694,0;
Duplicates	ChEBI190755_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190755_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190755_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190755_s0.sdf