CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187649_s0 (102059)

Formula C₂₆H₃₀O₁₀

MW 502.52

InChIKey BMYUIXRQCPBGKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP 1.4917

PSA 166.14

MR 127.413

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.69282

PM7_Total_Energy_ev -6550.98501

PM7_Electronic_Energy_ev -60846.78466

PM7_Dipole_Debye 4.03575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 473.79

PM7_COSMO_Volue_cubic_ang 579.45

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.0835402284880895

OPENEYE_Name (2~{S})-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)O2)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@@H](CC3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3

InChI_3D 1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20+,22+,23-,24-,26+/m0/s1

AuxInfo 1/0/N:23,24,14,1,2,3,4,25,16,5,26,15,7,10,8,13,11,17,12,21,6,19,18,20,9,22,35,30,27,31,33,32,34,28,36,29/E:(1,2)(4,5)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;;s18;s18;s19;s20;s15;s15;s8s14;s21;d13;s9s17;s21s22;s10;s11;s18;s19;s20;s26;s12s22;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;-2.737,3.0499,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8591,4.7683,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.4052,3.9932,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;-3.2087,3.2158,0;-2.2654,2.884,0;4.5388,5.1521,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.7308,4.3727,0;

Duplicates ChEBI187649_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187649_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187649_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187649_s0.sdf

Formula	C₂₆H₃₀O₁₀
MW	502.52
InChIKey	BMYUIXRQCPBGKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	1.4917
PSA	166.14
MR	127.413
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.69282
PM7_Total_Energy_ev	-6550.98501
PM7_Electronic_Energy_ev	-60846.78466
PM7_Dipole_Debye	4.03575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	473.79
PM7_COSMO_Volue_cubic_ang	579.45
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.0835402284880895
OPENEYE_Name	(2~{S})-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@@H](CC3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3
InChI_3D	1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20+,22+,23-,24-,26+/m0/s1
AuxInfo	1/0/N:23,24,14,1,2,3,4,25,16,5,26,15,7,10,8,13,11,17,12,21,6,19,18,20,9,22,35,30,27,31,33,32,34,28,36,29/E:(1,2)(4,5)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;d14;s13;s7s16;;s18;s18;s19;s20;s15;s15;s8s14;s21;d13;s9s17;s21s22;s10;s11;s18;s19;s20;s26;s12s22;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;-2.737,3.0499,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8591,4.7683,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.4052,3.9932,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;-3.2087,3.2158,0;-2.2654,2.884,0;4.5388,5.1521,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.7308,4.3727,0;
Duplicates	ChEBI187649_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187649_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187649_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187649_s0.sdf