CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182930_s0 (97838)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey RUULGHDZDIUGRT-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 14

Unbranched_Chain 2

Chiral_Centers 9

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 -2.72

logP -1.445

PSA 239.97

MR 133.023

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.63145

PM7_Total_Energy_ev -7704.61591

PM7_Electronic_Energy_ev -73449.77962

PM7_Dipole_Debye 4.08002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 491.51

PM7_COSMO_Volue_cubic_ang 603.13

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 3.3331032240167673

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

SMILES c1cc(ccc1c2coc3c(c2=O)c(cc(c3C4C(C(C(C(O4)CO)O)OC5C(C(C(CO5)O)O)O)O)O)O)O

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

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

InChI_3D 1S/C26H28O14/c27-6-15-20(34)25(40-26-21(35)19(33)14(31)8-38-26)22(36)24(39-15)17-13(30)5-12(29)16-18(32)11(7-37-23(16)17)9-1-3-10(28)4-2-9/h1-5,7,14-15,19-22,24-31,33-36H,6,8H2/t14-,15+,19-,20+,21-,22+,24+,25+,26+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,26,13,16,6,10,14,11,12,18,24,7,8,15,20,22,23,19,9,17,21,25,39,31,32,33,34,27,36,37,38,35,28,29,30,40/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s14;;s8;s16;s17;s18;s19;s21;s20;s22;s23;s24;d15;s9s13;s16s25;s17s24;s10;s11;s12;s18;s19;s20;s22;s23;s26;s21s25;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;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;6.2146,4.1099,0;.8674,3.2638,0;6.8596,4.8808,0;1.857,3.0876,0;6.5136,5.8191,0;2.4989,3.8545,0;2.1611,4.7958,0;5.5291,5.9943,0;1.1714,4.972,0;4.884,5.2234,0;-.3392,5.8554,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2234,4.2773,0;.5196,4.2068,0;6.9438,-2.0181,0;.8675,-1.4978,0;-.8675,1.5031,0;8.3723,5.7608,0;3.3729,2.2131,0;6.513,7.5691,0;2.1656,6.5458,0;4.0132,6.8687,0;-1.2025,6.3601,0;4.0167,4.7256,0;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;6.6484,3.8614,0;6.046,3.6392,0;.3752,3.1758,0;7.1819,4.4986,0;1.6857,2.6179,0;7.0058,5.9071,0;2.82,3.4713,0;2.6538,4.8809,0;5.7003,6.464,0;1.3441,5.4412,0;4.5628,5.6066,0;-.5916,5.4237,0;-.0868,6.287,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.2998,1.2518,0;8.8061,5.5122,0;3.8058,2.4633,0;6.9459,7.8193,0;2.5992,6.7947,0;4.013,7.3687,0;-1.6369,6.1126,0;

Duplicates ChEBI182930_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182930_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182930_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182930_s0.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	RUULGHDZDIUGRT-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	14
Unbranched_Chain	2
Chiral_Centers	9
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	-2.72
logP	-1.445
PSA	239.97
MR	133.023
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.63145
PM7_Total_Energy_ev	-7704.61591
PM7_Electronic_Energy_ev	-73449.77962
PM7_Dipole_Debye	4.08002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	491.51
PM7_COSMO_Volue_cubic_ang	603.13
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	3.3331032240167673
OPENEYE_Name	8-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)c(cc(c3C4C(C(C(C(O4)CO)O)OC5C(C(C(CO5)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O
InChI	1/C26H28O14/c27-6-15-20(34)25(40-26-21(35)19(33)14(31)8-38-26)22(36)24(39-15)17-13(30)5-12(29)16-18(32)11(7-37-23(16)17)9-1-3-10(28)4-2-9/h1-5,7,14-15,19-22,24-31,33-36H,6,8H2
InChI_3D	1S/C26H28O14/c27-6-15-20(34)25(40-26-21(35)19(33)14(31)8-38-26)22(36)24(39-15)17-13(30)5-12(29)16-18(32)11(7-37-23(16)17)9-1-3-10(28)4-2-9/h1-5,7,14-15,19-22,24-31,33-36H,6,8H2/t14-,15+,19-,20+,21-,22+,24+,25+,26+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,26,13,16,6,10,14,11,12,18,24,7,8,15,20,22,23,19,9,17,21,25,39,31,32,33,34,27,36,37,38,35,28,29,30,40/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s14;;s8;s16;s17;s18;s19;s21;s20;s22;s23;s24;d15;s9s13;s16s25;s17s24;s10;s11;s12;s18;s19;s20;s22;s23;s26;s21s25;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;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;6.2146,4.1099,0;.8674,3.2638,0;6.8596,4.8808,0;1.857,3.0876,0;6.5136,5.8191,0;2.4989,3.8545,0;2.1611,4.7958,0;5.5291,5.9943,0;1.1714,4.972,0;4.884,5.2234,0;-.3392,5.8554,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2234,4.2773,0;.5196,4.2068,0;6.9438,-2.0181,0;.8675,-1.4978,0;-.8675,1.5031,0;8.3723,5.7608,0;3.3729,2.2131,0;6.513,7.5691,0;2.1656,6.5458,0;4.0132,6.8687,0;-1.2025,6.3601,0;4.0167,4.7256,0;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;6.6484,3.8614,0;6.046,3.6392,0;.3752,3.1758,0;7.1819,4.4986,0;1.6857,2.6179,0;7.0058,5.9071,0;2.82,3.4713,0;2.6538,4.8809,0;5.7003,6.464,0;1.3441,5.4412,0;4.5628,5.6066,0;-.5916,5.4237,0;-.0868,6.287,0;7.3775,-1.7692,0;1.3004,-1.748,0;-1.2998,1.2518,0;8.8061,5.5122,0;3.8058,2.4633,0;6.9459,7.8193,0;2.5992,6.7947,0;4.013,7.3687,0;-1.6369,6.1126,0;
Duplicates	ChEBI182930_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182930_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182930_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182930_s0.sdf