CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184717_s0 (99415)

Formula C₂₆H₃₀O₁₁

MW 518.52

InChIKey WGRQQDUXRSBBSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP 0.4641

PSA 186.37

MR 128.575

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.81213

PM7_Total_Energy_ev -6846.22944

PM7_Electronic_Energy_ev -65582.36148

PM7_Dipole_Debye 3.24597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 456.26

PM7_COSMO_Volue_cubic_ang 585.03

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.2683021450151055

OPENEYE_Name (2~{S})-5-hydroxy-8-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-2-(4-hydroxyphenyl)-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)CO)O2)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C/C=C(/CO)C)O[C@@H](CC3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O11/c1-12(10-27)2-7-15-19(36-26-24(34)23(33)22(32)20(11-28)37-26)9-17(31)21-16(30)8-18(35-25(15)21)13-3-5-14(29)6-4-13/h2-6,9,18,20,22-24,26-29,31-34H,7-8,10-11H2,1H3

InChI_3D 1S/C26H30O11/c1-12(10-27)2-7-15-19(36-26-24(34)23(33)22(32)20(11-28)37-26)9-17(31)21-16(30)8-18(35-25(15)21)13-3-5-14(29)6-4-13/h2-6,9,18,20,22-24,26-29,31-34H,7-8,10-11H2,1H3/b12-2+/t18-,20+,22+,23-,24-,26+/m0/s1

AuxInfo 1/0/N:23,14,1,2,3,4,24,16,5,25,26,15,7,10,8,13,11,17,12,21,6,19,18,20,9,22,35,36,30,27,31,33,32,34,28,37,29/E:(3,4)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;w14;s13;s7s16;;s18;s18;s19;s20;s15;s8s14;s15;s21;d13;s9s17;s21s22;s10;s11;s18;s19;s20;s25;s26;s12s22;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/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;.8676,2.5138,0;.0007,5.0135,0;-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;.0004,6.0135,0;-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;1.3676,2.514,0;.3676,2.5136,0;-.4993,5.0133,0;.5007,5.0137,0;-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;-.4327,6.2633,0;-2.7308,4.3727,0;

Duplicates ChEBI184717_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184717_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184717_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184717_s0.sdf

Formula	C₂₆H₃₀O₁₁
MW	518.52
InChIKey	WGRQQDUXRSBBSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	0.4641
PSA	186.37
MR	128.575
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.81213
PM7_Total_Energy_ev	-6846.22944
PM7_Electronic_Energy_ev	-65582.36148
PM7_Dipole_Debye	3.24597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	456.26
PM7_COSMO_Volue_cubic_ang	585.03
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.2683021450151055
OPENEYE_Name	(2~{S})-5-hydroxy-8-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-2-(4-hydroxyphenyl)-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)CO)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C/C=C(/CO)C)O[C@@H](CC3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O11/c1-12(10-27)2-7-15-19(36-26-24(34)23(33)22(32)20(11-28)37-26)9-17(31)21-16(30)8-18(35-25(15)21)13-3-5-14(29)6-4-13/h2-6,9,18,20,22-24,26-29,31-34H,7-8,10-11H2,1H3
InChI_3D	1S/C26H30O11/c1-12(10-27)2-7-15-19(36-26-24(34)23(33)22(32)20(11-28)37-26)9-17(31)21-16(30)8-18(35-25(15)21)13-3-5-14(29)6-4-13/h2-6,9,18,20,22-24,26-29,31-34H,7-8,10-11H2,1H3/b12-2+/t18-,20+,22+,23-,24-,26+/m0/s1
AuxInfo	1/0/N:23,14,1,2,3,4,24,16,5,25,26,15,7,10,8,13,11,17,12,21,6,19,18,20,9,22,35,36,30,27,31,33,32,34,28,37,29/E:(3,4)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d6s8;s3d4;d5s6;s5d8;s6;;w14;s13;s7s16;;s18;s18;s19;s20;s15;s8s14;s15;s21;d13;s9s17;s21s22;s10;s11;s18;s19;s20;s25;s26;s12s22;s1;s2;s3;s4;s5;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/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;.8676,2.5138,0;.0007,5.0135,0;-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;.0004,6.0135,0;-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;1.3676,2.514,0;.3676,2.5136,0;-.4993,5.0133,0;.5007,5.0137,0;-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;-.4327,6.2633,0;-2.7308,4.3727,0;
Duplicates	ChEBI184717_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184717_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184717_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184717_s0.sdf