CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181541_s0 (97062)

Formula C₂₆H₃₄O₁₁

MW 522.55

InChIKey RWEVZSYWIIZZFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 16

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 -0.02

logP 0.017

PSA 167.53

MR 129.113

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.94556

PM7_Total_Energy_ev -6899.12569

PM7_Electronic_Energy_ev -64116.56183

PM7_Dipole_Debye 7.38119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 522.45

PM7_COSMO_Volue_cubic_ang 602.46

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.436912507759156

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

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

Canonical_SMILES OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC

InChI 1/C26H34O11/c1-33-17-6-5-14(10-18(17)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/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3

InChI_3D 1S/C26H34O11/c1-33-17-6-5-14(10-18(17)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/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23+,24+,26-/m1/s1

AuxInfo 1/0/N:20,21,25,22,1,2,26,3,5,4,23,24,8,6,7,13,10,11,12,18,16,15,17,14,9,19,34,32,33,30,29,31,36,37,35,28,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;s7;s6s13;;s15;s15;s16;s17;;;s8;s13;s18;s22;s25;s9s14;s18s19;s15;s16;s17;s23;s24;s26;s11s19;s10s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;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;3.8212,2.155,0;0,1.0058,0;4.0289,1.1715,0;1.736,-.0012,0;;1.736,1.0058,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.8738,4.9303,0;2.3385,5.8158,0;2.4035,4.0821,0;3.343,5.8535,0;3.408,4.1197,0;7.2146,2.8662,0;.002,3.0138,0;-.8653,-.5013,0;1.9819,-1.9112,0;4.9612,6.5196,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;3.8828,5.0056,0;1.1317,4.26,0;.6717,6.3491,0;2.6129,3.1042,0;1.5751,-2.8247,0;5.886,6.9002,0;-3.4612,-2.005,0;4.3586,3.8094,0;6.2649,3.1793,0;.868,2.5138,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;3.3455,2.3088,0;-.4337,1.2545,0;3.1268,-.5625,0;3.6574,.1677,0;1.4787,5.2367,0;2.4063,6.3112,0;1.94,3.8945,0;3.2368,6.3421,0;3.3387,3.6245,0;7.3711,3.3411,0;7.058,2.3913,0;7.6894,2.7096,0;.252,3.4468,0;-.248,2.5808,0;-.431,3.2638,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;4.7709,6.982,0;5.1515,6.0572,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;.656,4.4137,0;.5655,6.8377,0;2.2419,2.7691,0;1.869,-3.2292,0;5.9523,7.3958,0;-3.4605,-2.505,0;

Duplicates ChEBI181541_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181541_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181541_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181541_s0.sdf

Formula	C₂₆H₃₄O₁₁
MW	522.55
InChIKey	RWEVZSYWIIZZFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	16
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	-0.02
logP	0.017
PSA	167.53
MR	129.113
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.94556
PM7_Total_Energy_ev	-6899.12569
PM7_Electronic_Energy_ev	-64116.56183
PM7_Dipole_Debye	7.38119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	522.45
PM7_COSMO_Volue_cubic_ang	602.46
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.436912507759156
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[5-[(2~{R},3~{S})-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)CCCO)CO)OC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC
InChI	1/C26H34O11/c1-33-17-6-5-14(10-18(17)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/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3
InChI_3D	1S/C26H34O11/c1-33-17-6-5-14(10-18(17)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/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23+,24+,26-/m1/s1
AuxInfo	1/0/N:20,21,25,22,1,2,26,3,5,4,23,24,8,6,7,13,10,11,12,18,16,15,17,14,9,19,34,32,33,30,29,31,36,37,35,28,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;s7;s6s13;;s15;s15;s16;s17;;;s8;s13;s18;s22;s25;s9s14;s18s19;s15;s16;s17;s23;s24;s26;s11s19;s10s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;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;3.8212,2.155,0;0,1.0058,0;4.0289,1.1715,0;1.736,-.0012,0;;1.736,1.0058,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.8738,4.9303,0;2.3385,5.8158,0;2.4035,4.0821,0;3.343,5.8535,0;3.408,4.1197,0;7.2146,2.8662,0;.002,3.0138,0;-.8653,-.5013,0;1.9819,-1.9112,0;4.9612,6.5196,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;3.8828,5.0056,0;1.1317,4.26,0;.6717,6.3491,0;2.6129,3.1042,0;1.5751,-2.8247,0;5.886,6.9002,0;-3.4612,-2.005,0;4.3586,3.8094,0;6.2649,3.1793,0;.868,2.5138,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;3.3455,2.3088,0;-.4337,1.2545,0;3.1268,-.5625,0;3.6574,.1677,0;1.4787,5.2367,0;2.4063,6.3112,0;1.94,3.8945,0;3.2368,6.3421,0;3.3387,3.6245,0;7.3711,3.3411,0;7.058,2.3913,0;7.6894,2.7096,0;.252,3.4468,0;-.248,2.5808,0;-.431,3.2638,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;4.7709,6.982,0;5.1515,6.0572,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;.656,4.4137,0;.5655,6.8377,0;2.2419,2.7691,0;1.869,-3.2292,0;5.9523,7.3958,0;-3.4605,-2.505,0;
Duplicates	ChEBI181541_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181541_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181541_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181541_s0.sdf