CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178113_s0 (94272)

Formula C₂₆H₃₂O₁₁

MW 520.53

InChIKey SPWHQAUMLDQOFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.14

logP 0.0976

PSA 167.53

MR 129.431

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.05028

PM7_Total_Energy_ev -6871.36867

PM7_Electronic_Energy_ev -62081.26926

PM7_Dipole_Debye 3.47277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 509.96

PM7_COSMO_Volue_cubic_ang 598.91

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.3653811307079007

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[4-[(2~{R},3~{S})-3-(hydroxymethyl)-5-[(~{Z})-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)C=CCO)CO)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC/C=Cc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3

InChI_3D 1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3-/t16-,20-,21-,22+,23+,24+,26-/m1/s1

AuxInfo 1/0/N:23,22,14,13,1,2,24,3,4,5,25,26,6,7,8,15,10,12,11,20,18,17,19,16,9,21,32,33,34,30,29,31,37,36,35,28,27/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;d4s9;s5d10;s6;w13;s8;s7s15;;s17;s17;s18;s19;;;s14;s15;s20;s9s16;s20s21;s17;s18;s19;s24;s25;s26;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;0,1.0058,0;3.8212,2.155,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5188,2.5134,0;.868,1.5138,0;4.5652,2.831,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;8.9307,2.6105,0;9.081,3.5992,0;8.0015,2.2408,0;8.294,4.2245,0;7.2146,2.8662,0;1.734,3.0138,0;5.1026,4.4775,0;-1.7292,-2.0025,0;1.9819,-1.9112,0;7.3848,5.7198,0;2.6938,1.3169,0;7.3568,3.8612,0;9.2821,.8961,0;10.7397,3.0415,0;7.2535,1.5771,0;-2.5945,-2.5038,0;1.5751,-2.8247,0;6.8652,6.5743,0;6.2649,3.1793,0;.868,2.5138,0;4.3586,3.8094,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;-.4337,1.2545,0;3.3455,2.3088,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.1268,-.5625,0;3.6574,.1677,0;9.4306,2.6233,0;9.3198,4.0385,0;8.2638,1.8151,0;8.669,4.5553,0;6.9771,2.4262,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;2.4387,-2.1146,0;1.5252,-1.7078,0;7.812,5.9796,0;6.9576,5.46,0;9.7565,.7381,0;11.1147,3.3722,0;7.3539,1.0873,0;-2.5937,-3.0038,0;1.869,-3.2292,0;7.1053,7.0128,0;

Duplicates ChEBI178113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178113_s0.sdf

Formula	C₂₆H₃₂O₁₁
MW	520.53
InChIKey	SPWHQAUMLDQOFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.14
logP	0.0976
PSA	167.53
MR	129.431
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.05028
PM7_Total_Energy_ev	-6871.36867
PM7_Electronic_Energy_ev	-62081.26926
PM7_Dipole_Debye	3.47277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	509.96
PM7_COSMO_Volue_cubic_ang	598.91
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.3653811307079007
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[4-[(2~{R},3~{S})-3-(hydroxymethyl)-5-[(~{Z})-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)C=CCO)CO)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC/C=Cc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3
InChI_3D	1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3-/t16-,20-,21-,22+,23+,24+,26-/m1/s1
AuxInfo	1/0/N:23,22,14,13,1,2,24,3,4,5,25,26,6,7,8,15,10,12,11,20,18,17,19,16,9,21,32,33,34,30,29,31,37,36,35,28,27/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;d4s9;s5d10;s6;w13;s8;s7s15;;s17;s17;s18;s19;;;s14;s15;s20;s9s16;s20s21;s17;s18;s19;s24;s25;s26;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;0,1.0058,0;3.8212,2.155,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5188,2.5134,0;.868,1.5138,0;4.5652,2.831,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;8.9307,2.6105,0;9.081,3.5992,0;8.0015,2.2408,0;8.294,4.2245,0;7.2146,2.8662,0;1.734,3.0138,0;5.1026,4.4775,0;-1.7292,-2.0025,0;1.9819,-1.9112,0;7.3848,5.7198,0;2.6938,1.3169,0;7.3568,3.8612,0;9.2821,.8961,0;10.7397,3.0415,0;7.2535,1.5771,0;-2.5945,-2.5038,0;1.5751,-2.8247,0;6.8652,6.5743,0;6.2649,3.1793,0;.868,2.5138,0;4.3586,3.8094,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;-.4337,1.2545,0;3.3455,2.3088,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.1268,-.5625,0;3.6574,.1677,0;9.4306,2.6233,0;9.3198,4.0385,0;8.2638,1.8151,0;8.669,4.5553,0;6.9771,2.4262,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;2.4387,-2.1146,0;1.5252,-1.7078,0;7.812,5.9796,0;6.9576,5.46,0;9.7565,.7381,0;11.1147,3.3722,0;7.3539,1.0873,0;-2.5937,-3.0038,0;1.869,-3.2292,0;7.1053,7.0128,0;
Duplicates	ChEBI178113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178113_s0.sdf