CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190889_s0 (104774)

Formula C₂₀H₂₆O₁₀

MW 426.42

InChIKey DEQVNUVRHILXNG-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.52

logP -0.7603

PSA 173.98

MR 102.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.2481

PM7_Total_Energy_ev -5760.70856

PM7_Electronic_Energy_ev -51572.95551

PM7_Dipole_Debye 1.87417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 362.75

PM7_COSMO_Volue_cubic_ang 497.41

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.359947538427267

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1CC(C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C

InChI 1/C20H26O10/c1-9(2)3-5-11-7-10(4-6-12(11)21)8-13(22)19(28)30-20-16(25)14(23)15(24)17(29-20)18(26)27/h3-4,6-7,13-17,20-25H,5,8H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H26O10/c1-9(2)3-5-11-7-10(4-6-12(11)21)8-13(22)19(28)30-20-16(25)14(23)15(24)17(29-20)18(26)27/h3-4,6-7,13-17,20-25H,5,8H2,1-2H3,(H,26,27)/t13-,14-,15-,16-,17-,20-/m0/s1

AuxInfo 1/1/N:16,17,7,1,18,2,3,19,8,4,5,6,20,13,12,14,11,9,10,15,24,29,27,26,28,21,25,22,23,30/E:(1,2)(26,27)/F:16,17,7,1,18,2,3,19,8,4,5,6,20,13,12,14,11,9,10,15,24,29,27,26,28,25,21,22,23,30/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;;s9;s11;s12;s13;s14;s8;s8;s5s7;s4;s10s19;d9;d10;s11s15;s6;s9;s12;s13;s14;s20;s10s15;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9686,6.7914,0;1.3161,7.7346,0;2.5966,6.1915,0;1.6106,6.0246,0;2.9441,7.1348,0;2.3056,7.9111,0;4.9161,7.4685,0;5.5536,6.698,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.5395,6.8649,0;5.2051,5.7607,0;3.9301,7.3016,0;1.2649,5.0863,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.6513,8.8494,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-.0192,4.4937,0;1.2132,2.441,0;.476,6.7058,0;.9951,8.1179,0;2.9159,5.8068,0;5.0903,7.9372,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.4561,7.3579,0;6.623,6.3719,0;7.0325,6.9483,0;5.6737,5.5865,0;4.7364,5.935,0;5.0308,5.2921,0;3.8466,7.7946,0;4.0135,6.8086,0;1.734,4.9134,0;.7957,5.2591,0;1.3883,3.9751,0;2.3314,9.2337,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-.4035,4.1738,0;

Duplicates ChEBI190889_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190889_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190889_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190889_s0.sdf

Formula	C₂₀H₂₆O₁₀
MW	426.42
InChIKey	DEQVNUVRHILXNG-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.52
logP	-0.7603
PSA	173.98
MR	102.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.2481
PM7_Total_Energy_ev	-5760.70856
PM7_Electronic_Energy_ev	-51572.95551
PM7_Dipole_Debye	1.87417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	362.75
PM7_COSMO_Volue_cubic_ang	497.41
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.359947538427267
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CC(C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C
InChI	1/C20H26O10/c1-9(2)3-5-11-7-10(4-6-12(11)21)8-13(22)19(28)30-20-16(25)14(23)15(24)17(29-20)18(26)27/h3-4,6-7,13-17,20-25H,5,8H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H26O10/c1-9(2)3-5-11-7-10(4-6-12(11)21)8-13(22)19(28)30-20-16(25)14(23)15(24)17(29-20)18(26)27/h3-4,6-7,13-17,20-25H,5,8H2,1-2H3,(H,26,27)/t13-,14-,15-,16-,17-,20-/m0/s1
AuxInfo	1/1/N:16,17,7,1,18,2,3,19,8,4,5,6,20,13,12,14,11,9,10,15,24,29,27,26,28,21,25,22,23,30/E:(1,2)(26,27)/F:16,17,7,1,18,2,3,19,8,4,5,6,20,13,12,14,11,9,10,15,24,29,27,26,28,25,21,22,23,30/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;;s9;s11;s12;s13;s14;s8;s8;s5s7;s4;s10s19;d9;d10;s11s15;s6;s9;s12;s13;s14;s20;s10s15;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9686,6.7914,0;1.3161,7.7346,0;2.5966,6.1915,0;1.6106,6.0246,0;2.9441,7.1348,0;2.3056,7.9111,0;4.9161,7.4685,0;5.5536,6.698,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.5395,6.8649,0;5.2051,5.7607,0;3.9301,7.3016,0;1.2649,5.0863,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.6513,8.8494,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-.0192,4.4937,0;1.2132,2.441,0;.476,6.7058,0;.9951,8.1179,0;2.9159,5.8068,0;5.0903,7.9372,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;6.4561,7.3579,0;6.623,6.3719,0;7.0325,6.9483,0;5.6737,5.5865,0;4.7364,5.935,0;5.0308,5.2921,0;3.8466,7.7946,0;4.0135,6.8086,0;1.734,4.9134,0;.7957,5.2591,0;1.3883,3.9751,0;2.3314,9.2337,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;-.4035,4.1738,0;
Duplicates	ChEBI190889_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190889_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190889_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190889_s0.sdf