CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179873 (95791)

Formula C₂₆H₂₆O₁₀

MW 498.49

InChIKey FKDRTLFRRHQTGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.23

logP 2.892

PSA 177.14

MR 128.187

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.56438

PM7_Total_Energy_ev -6497.61781

PM7_Electronic_Energy_ev -59588.30765

PM7_Dipole_Debye 3.89261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 445.12

PM7_COSMO_Volue_cubic_ang 562.19

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 2.6310801517067004

OPENEYE_Name [(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] (3~{S})-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)OC(=O)CC(CCc4ccc(c(c4)O)O)O)O)O

Canonical_SMILES O[C@H](CC(=O)O[C@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O

InChI 1/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2

InChI_3D 1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1

AuxInfo 1/0/N:23,2,1,25,4,3,6,5,8,7,24,20,11,9,26,17,10,14,13,18,16,15,12,22,19,21,35,33,30,29,34,32,31,27,36,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s3;s4;s5d13;s6d14;s7d8;s8d10;;s10;s9;s20s21;s11;s19;s23;s24s25;d19;s12s21;s13;s14;s15;s16;s17;s18;s26;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:4.807,2.1146,0;11.1127,1.3248,0;5.1556,3.0519,0;12.0972,1.5006,0;3.179,2.7149,0;11.4128,-.3842,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;10.7672,.3863,0;1.7374,1.0057,0;4.5127,3.8246,0;12.7427,.73,0;3.5211,3.66,0;12.4038,-.2162,0;0,1.0057,0;.868,-.4978,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;9.782,.2149,0;6.8265,-.2995,0;8.7968,.0434,0;7.8117,-.1281,0;5.4972,-1.4099,0;2.6052,1.5109,0;4.8614,4.7618,0;13.7271,.9058,0;2.8815,4.4287,0;13.046,-.9828,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6402,.8571,0;5.2002,.2965,0;5.1268,1.7303,0;10.7916,1.7081,0;5.6485,3.136,0;12.2678,1.9705,0;2.6865,2.6286,0;11.24,-.8534,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;9.8678,-.2777,0;9.6963,.7075,0;6.7407,.1931,0;6.9122,-.7921,0;8.8826,-.4492,0;8.7111,.536,0;7.8974,-.6207,0;5.3544,4.8452,0;13.8971,1.3761,0;3.0544,4.8978,0;13.5385,-.8963,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.1707,1.0292,0;

Duplicates ChEBI179873

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179873.sdf

Formula	C₂₆H₂₆O₁₀
MW	498.49
InChIKey	FKDRTLFRRHQTGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.23
logP	2.892
PSA	177.14
MR	128.187
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.56438
PM7_Total_Energy_ev	-6497.61781
PM7_Electronic_Energy_ev	-59588.30765
PM7_Dipole_Debye	3.89261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	445.12
PM7_COSMO_Volue_cubic_ang	562.19
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	2.6310801517067004
OPENEYE_Name	[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] (3~{S})-5-(3,4-dihydroxyphenyl)-3-hydroxy-pentanoate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)O)O2)OC(=O)CC(CCc4ccc(c(c4)O)O)O)O)O
Canonical_SMILES	O[C@H](CC(=O)O[C@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O
InChI	1/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2
InChI_3D	1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1
AuxInfo	1/0/N:23,2,1,25,4,3,6,5,8,7,24,20,11,9,26,17,10,14,13,18,16,15,12,22,19,21,35,33,30,29,34,32,31,27,36,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s3;s4;s5d13;s6d14;s7d8;s8d10;;s10;s9;s20s21;s11;s19;s23;s24s25;d19;s12s21;s13;s14;s15;s16;s17;s18;s26;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:4.807,2.1146,0;11.1127,1.3248,0;5.1556,3.0519,0;12.0972,1.5006,0;3.179,2.7149,0;11.4128,-.3842,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;10.7672,.3863,0;1.7374,1.0057,0;4.5127,3.8246,0;12.7427,.73,0;3.5211,3.66,0;12.4038,-.2162,0;0,1.0057,0;.868,-.4978,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;9.782,.2149,0;6.8265,-.2995,0;8.7968,.0434,0;7.8117,-.1281,0;5.4972,-1.4099,0;2.6052,1.5109,0;4.8614,4.7618,0;13.7271,.9058,0;2.8815,4.4287,0;13.046,-.9828,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6402,.8571,0;5.2002,.2965,0;5.1268,1.7303,0;10.7916,1.7081,0;5.6485,3.136,0;12.2678,1.9705,0;2.6865,2.6286,0;11.24,-.8534,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;9.8678,-.2777,0;9.6963,.7075,0;6.7407,.1931,0;6.9122,-.7921,0;8.8826,-.4492,0;8.7111,.536,0;7.8974,-.6207,0;5.3544,4.8452,0;13.8971,1.3761,0;3.0544,4.8978,0;13.5385,-.8963,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.1707,1.0292,0;
Duplicates	ChEBI179873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179873.sdf