CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186741 (101238)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey HLCONXCNZYLRRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

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 -2.87

logP -1.4434

PSA 239.97

MR 133.061

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -529.59573

PM7_Total_Energy_ev -7704.77756

PM7_Electronic_Energy_ev -75968.53173

PM7_Dipole_Debye 2.70426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 458.15

PM7_COSMO_Volue_cubic_ang 610.39

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 3.345141387331504

OPENEYE_Name 8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3c(c2=O)c(cc(c3C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O

InChI 1/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-15-19(32)20(33)21(34)23(40-15)17-14(30)5-13(29)16-18(31)12(6-37-22(16)17)10-1-3-11(28)4-2-10/h1-6,15,19-21,23-25,27-30,32-36H,7-9H2

InChI_3D 1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-15-19(32)20(33)21(34)23(40-15)17-14(30)5-13(29)16-18(31)12(6-37-22(16)17)10-1-3-11(28)4-2-10/h1-6,15,19-21,23-25,27-30,32-36H,7-9H2/t15-,19-,20+,21-,23+,24+,25-,26-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,25,26,16,6,10,14,11,12,22,7,8,15,20,19,18,9,17,21,23,24,39,31,32,33,27,36,35,34,37,38,28,40,29,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s14;;s8;s17;s18;s19;;s20;s21;s16s21;s22;s24;d15;s9s13;s16s23;s17s22;s10;s11;s12;s18;s19;s20;s21;s24;s26;s23s25;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.6587,8.5587,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;-2.1193,8.048,0;1.1714,4.972,0;-2.7131,7.2435,0;-2.7039,8.8612,0;-.3392,5.8554,0;-3.4052,10.4645,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.6641,7.5541,0;.5196,4.2068,0;6.9438,-2.0181,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-.812,9.2114,0;-1.835,9.3562,0;-3.806,11.3807,0;-1.2025,6.3601,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;-4.1563,8.5094,0;-3.7594,9.0484,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;-1.75,7.711,0;1.3441,5.4412,0;-2.9181,6.7875,0;-.5916,5.4237,0;-.0868,6.287,0;-3.8633,10.2641,0;-2.9471,10.6649,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;4.449,4.4745,0;2.5992,6.7947,0;-.3374,9.0541,0;-1.8322,9.8562,0;-4.3029,11.4362,0;

Duplicates ChEBI186741

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186741.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	HLCONXCNZYLRRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
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	-2.87
logP	-1.4434
PSA	239.97
MR	133.061
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-529.59573
PM7_Total_Energy_ev	-7704.77756
PM7_Electronic_Energy_ev	-75968.53173
PM7_Dipole_Debye	2.70426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	458.15
PM7_COSMO_Volue_cubic_ang	610.39
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	3.345141387331504
OPENEYE_Name	8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)c(cc(c3C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O
InChI	1/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-15-19(32)20(33)21(34)23(40-15)17-14(30)5-13(29)16-18(31)12(6-37-22(16)17)10-1-3-11(28)4-2-10/h1-6,15,19-21,23-25,27-30,32-36H,7-9H2
InChI_3D	1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-15-19(32)20(33)21(34)23(40-15)17-14(30)5-13(29)16-18(31)12(6-37-22(16)17)10-1-3-11(28)4-2-10/h1-6,15,19-21,23-25,27-30,32-36H,7-9H2/t15-,19-,20+,21-,23+,24+,25-,26-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,25,26,16,6,10,14,11,12,22,7,8,15,20,19,18,9,17,21,23,24,39,31,32,33,27,36,35,34,37,38,28,40,29,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s14;;s8;s17;s18;s19;;s20;s21;s16s21;s22;s24;d15;s9s13;s16s23;s17s22;s10;s11;s12;s18;s19;s20;s21;s24;s26;s23s25;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.6587,8.5587,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;-2.1193,8.048,0;1.1714,4.972,0;-2.7131,7.2435,0;-2.7039,8.8612,0;-.3392,5.8554,0;-3.4052,10.4645,0;2.5998,-1.5032,0;2.6052,1.5109,0;-3.6641,7.5541,0;.5196,4.2068,0;6.9438,-2.0181,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-.812,9.2114,0;-1.835,9.3562,0;-3.806,11.3807,0;-1.2025,6.3601,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;-4.1563,8.5094,0;-3.7594,9.0484,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;-1.75,7.711,0;1.3441,5.4412,0;-2.9181,6.7875,0;-.5916,5.4237,0;-.0868,6.287,0;-3.8633,10.2641,0;-2.9471,10.6649,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;4.449,4.4745,0;2.5992,6.7947,0;-.3374,9.0541,0;-1.8322,9.8562,0;-4.3029,11.4362,0;
Duplicates	ChEBI186741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186741.sdf