CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182262 (97460)

Formula C₂₀H₃₀O₁₁

MW 446.45

InChIKey BSSIFJHEGYUPRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.58

logP -3.1302

PSA 178.53

MR 102.144

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.4741

PM7_Total_Energy_ev -6109.03525

PM7_Electronic_Energy_ev -54800.45571

PM7_Dipole_Debye 5.65942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 408.64

PM7_COSMO_Volue_cubic_ang 519.44

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 2.1206011106561573

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1ccc(cc1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2

InChI_3D 1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,17,20,18,19,6,13,14,9,10,7,8,11,12,15,16,28,29,25,26,23,24,27,31,21,22,30/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;s9;s10;s11;s12;s6;s13;s14;s17;s13s15;s14s16;s7;s8;s9;s10;s11;s18;s19;s12s15;s16s20;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;/rC:6.5188,-1.0528,0;5.5333,-1.2225,0;6.87,-.1165,0;4.8925,-.4481,0;6.2292,.658,0;5.2372,.4961,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;4.5997,1.2666,0;-1.4725,3.1448,0;5.2829,4.7757,0;3.9622,2.037,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;3.3247,2.8075,0;6.8375,-1.4381,0;5.3597,-1.6914,0;7.3631,-.0338,0;4.3997,-.533,0;6.4049,1.1261,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;4.2145,.9478,0;4.9849,1.5853,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;3.577,1.7183,0;4.3475,2.3558,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;-2.311,4.168,0;6.5889,4.9864,0;

Duplicates ChEBI182262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182262.sdf

Formula	C₂₀H₃₀O₁₁
MW	446.45
InChIKey	BSSIFJHEGYUPRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.58
logP	-3.1302
PSA	178.53
MR	102.144
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.4741
PM7_Total_Energy_ev	-6109.03525
PM7_Electronic_Energy_ev	-54800.45571
PM7_Dipole_Debye	5.65942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	408.64
PM7_COSMO_Volue_cubic_ang	519.44
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	2.1206011106561573
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1ccc(cc1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2
InChI_3D	1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,17,20,18,19,6,13,14,9,10,7,8,11,12,15,16,28,29,25,26,23,24,27,31,21,22,30/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7;s8;s9;s10;s11;s12;s6;s13;s14;s17;s13s15;s14s16;s7;s8;s9;s10;s11;s18;s19;s12s15;s16s20;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;/rC:6.5188,-1.0528,0;5.5333,-1.2225,0;6.87,-.1165,0;4.8925,-.4481,0;6.2292,.658,0;5.2372,.4961,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;4.5997,1.2666,0;-1.4725,3.1448,0;5.2829,4.7757,0;3.9622,2.037,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;3.3247,2.8075,0;6.8375,-1.4381,0;5.3597,-1.6914,0;7.3631,-.0338,0;4.3997,-.533,0;6.4049,1.1261,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;4.2145,.9478,0;4.9849,1.5853,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;3.577,1.7183,0;4.3475,2.3558,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;-2.311,4.168,0;6.5889,4.9864,0;
Duplicates	ChEBI182262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182262.sdf