CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186806_s0 (101293)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey BBUDILRMCLBZGM-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 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 -2.44

logP -1.445

PSA 239.97

MR 133.023

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.59197

PM7_Total_Energy_ev -7704.39995

PM7_Electronic_Energy_ev -78720.83207

PM7_Dipole_Debye 3.65262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 449.68

PM7_COSMO_Volue_cubic_ang 618.51

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 3.270868813660875

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)CO)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,13,25,26,6,10,11,12,15,14,22,23,7,8,19,20,18,21,9,16,17,24,38,39,31,32,33,27,35,36,34,37,28,29,30,40/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;s18;;s20;s19;s20;s21;s22;s23;d15;s9s14;s16s22;s23s24;s10;s11;s12;s18;s19;s20;s21;s25;s26;s17s24;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;-3.4559,.3984,0;-3.4552,1.3999,0;.5621,4.9717,0;-2.5043,.0912,0;-2.5032,1.711,0;2.0722,5.8562,0;-3.2162,-1.5074,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.9129,.8981,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-.4331,6.5449,0;-5.1963,.581,0;-3.8206,3.1113,0;2.9351,6.3616,0;-3.623,-2.4209,0;-1.6373,2.2114,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;-3.5593,-.0908,0;-3.9524,1.3476,0;.3891,5.4408,0;-2.0718,-.1597,0;-2.707,2.1676,0;2.3249,5.4248,0;1.8195,6.2876,0;-3.673,-1.304,0;-2.7594,-1.7108,0;6.9563,3.5005,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-.867,6.7935,0;-5.4901,.1764,0;-4.2963,3.2654,0;3.3696,6.1143,0;-4.1203,-2.4731,0;

Duplicates ChEBI186806_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186806_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186806_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186806_s0.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	BBUDILRMCLBZGM-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	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	-2.44
logP	-1.445
PSA	239.97
MR	133.023
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.59197
PM7_Total_Energy_ev	-7704.39995
PM7_Electronic_Energy_ev	-78720.83207
PM7_Dipole_Debye	3.65262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	449.68
PM7_COSMO_Volue_cubic_ang	618.51
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	3.270868813660875
OPENEYE_Name	8-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)CO)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2
InChI_3D	1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22+,24+,25+,26-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,25,26,6,10,11,12,15,14,22,23,7,8,19,20,18,21,9,16,17,24,38,39,31,32,33,27,35,36,34,37,28,29,30,40/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;s18;;s20;s19;s20;s21;s22;s23;d15;s9s14;s16s22;s23s24;s10;s11;s12;s18;s19;s20;s21;s25;s26;s17s24;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;-3.4559,.3984,0;-3.4552,1.3999,0;.5621,4.9717,0;-2.5043,.0912,0;-2.5032,1.711,0;2.0722,5.8562,0;-3.2162,-1.5074,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-1.9129,.8981,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-.4331,6.5449,0;-5.1963,.581,0;-3.8206,3.1113,0;2.9351,6.3616,0;-3.623,-2.4209,0;-1.6373,2.2114,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;-3.5593,-.0908,0;-3.9524,1.3476,0;.3891,5.4408,0;-2.0718,-.1597,0;-2.707,2.1676,0;2.3249,5.4248,0;1.8195,6.2876,0;-3.673,-1.304,0;-2.7594,-1.7108,0;6.9563,3.5005,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-.867,6.7935,0;-5.4901,.1764,0;-4.2963,3.2654,0;3.3696,6.1143,0;-4.1203,-2.4731,0;
Duplicates	ChEBI186806_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186806_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186806_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186806_s0.sdf