CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179872 (95790)

Formula C₂₆H₂₆O₁₀

MW 498.49

InChIKey FRKNVAWDQIICIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.2617

PSA 159.05

MR 129.07

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.28055

PM7_Total_Energy_ev -6496.78004

PM7_Electronic_Energy_ev -59833.15732

PM7_Dipole_Debye 8.04516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 452.73

PM7_COSMO_Volue_cubic_ang 557.65

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.2681982256020277

OPENEYE_Name 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-pyrano[2,3-h]chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)C)OC5C(C(C(C(O5)C)O)O)O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1)O

InChI 1/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3

InChI_3D 1S/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3/t11-,18-,20+,21+,25-/m0/s1

AuxInfo 1/0/N:24,25,26,1,2,3,4,13,14,5,21,6,11,7,12,9,8,19,16,18,20,15,10,17,22,23,31,32,34,27,33,35,30,28,36,29/E:(2,3)(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;d7s8;s3d4;s5d8;s7;d13;s6;s8;d15s16;;s18;s18;s19;s20;s14;s21;s23;s23;d16;s10s15;s9s23;s21s22;s11;s12;s18;s19;s20;s17s22;s1;s2;s3;s4;s5;s13;s14;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;s33;s34;s35;/rC:.4893,-2.6043,0;-1.0075,-1.727,0;-.019,-3.4715,0;-1.5158,-2.5942,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.0241,-3.4709,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-3.3446,2.2229,0;-4.1195,1.5908,0;-2.4077,1.8734,0;-3.9557,.599,0;-2.2439,.8817,0;5.0414,-.0275,0;-4.2851,-1.1197,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-3.0171,.2394,0;-1.5298,-4.3336,0;1.5231,2.6011,0;-2.4547,3.7297,0;-4.975,3.1174,0;-1.4077,1.8635,0;-1.75,.0122,0;.9893,-2.6068,0;-1.2541,-1.292,0;.2295,-3.9054,0;-2.0158,-2.5895,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.7238,2.5489,0;-4.5913,1.4253,0;-2.3165,2.365,0;-4.4557,.6054,0;-1.7726,1.0485,0;-4.7762,-1.0256,0;-3.7941,-1.2138,0;-4.3793,-1.6108,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.2826,-4.7682,0;1.0231,2.6027,0;-2.7003,4.1652,0;-5.475,3.1238,0;-1.1534,2.294,0;

Duplicates ChEBI179872

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179872.sdf

Formula	C₂₆H₂₆O₁₀
MW	498.49
InChIKey	FRKNVAWDQIICIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.2617
PSA	159.05
MR	129.07
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.28055
PM7_Total_Energy_ev	-6496.78004
PM7_Electronic_Energy_ev	-59833.15732
PM7_Dipole_Debye	8.04516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	452.73
PM7_COSMO_Volue_cubic_ang	557.65
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.2681982256020277
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-pyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)C)OC5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1)O
InChI	1/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3
InChI_3D	1S/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3/t11-,18-,20+,21+,25-/m0/s1
AuxInfo	1/0/N:24,25,26,1,2,3,4,13,14,5,21,6,11,7,12,9,8,19,16,18,20,15,10,17,22,23,31,32,34,27,33,35,30,28,36,29/E:(2,3)(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;d7s8;s3d4;s5d8;s7;d13;s6;s8;d15s16;;s18;s18;s19;s20;s14;s21;s23;s23;d16;s10s15;s9s23;s21s22;s11;s12;s18;s19;s20;s17s22;s1;s2;s3;s4;s5;s13;s14;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;s33;s34;s35;/rC:.4893,-2.6043,0;-1.0075,-1.727,0;-.019,-3.4715,0;-1.5158,-2.5942,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.0241,-3.4709,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-3.3446,2.2229,0;-4.1195,1.5908,0;-2.4077,1.8734,0;-3.9557,.599,0;-2.2439,.8817,0;5.0414,-.0275,0;-4.2851,-1.1197,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-3.0171,.2394,0;-1.5298,-4.3336,0;1.5231,2.6011,0;-2.4547,3.7297,0;-4.975,3.1174,0;-1.4077,1.8635,0;-1.75,.0122,0;.9893,-2.6068,0;-1.2541,-1.292,0;.2295,-3.9054,0;-2.0158,-2.5895,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.7238,2.5489,0;-4.5913,1.4253,0;-2.3165,2.365,0;-4.4557,.6054,0;-1.7726,1.0485,0;-4.7762,-1.0256,0;-3.7941,-1.2138,0;-4.3793,-1.6108,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.2826,-4.7682,0;1.0231,2.6027,0;-2.7003,4.1652,0;-5.475,3.1238,0;-1.1534,2.294,0;
Duplicates	ChEBI179872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179872.sdf