CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181889_s0 (97260)

Formula C₂₅H₃₂O₁₀

MW 492.52

InChIKey PHHIEOZUONPPQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.07

logP 0.7416

PSA 158.3

MR 123.482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.2922

PM7_Total_Energy_ev -6454.49715

PM7_Electronic_Energy_ev -58283.52432

PM7_Dipole_Debye 5.68307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 479.22

PM7_COSMO_Volue_cubic_ang 580.07

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.3929253531995727

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

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

Canonical_SMILES OCCCc1cc2[C@@H](CO)[C@@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3

InChI_3D 1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25+/m1/s1

AuxInfo 1/0/N:20,21,24,22,1,2,25,3,5,4,23,18,8,6,7,13,12,10,11,16,15,17,14,9,19,33,32,28,30,29,31,35,27,34,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;s7;s6s13;;s15;s15;s16;s17;s18;;s8;s13;s22;s24;s9s14;s18s19;s12;s15;s16;s17;s23;s25;s10s19;s11s21;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;s28;s29;s30;s31;s32;s33;/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;9.643,2.3756,0;9.7932,3.3643,0;8.7138,2.006,0;9.0063,3.9897,0;7.9268,2.6314,0;8.4867,4.8441,0;5.1026,4.4775,0;-.8653,-.5013,0;1.9819,-1.9112,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;8.0691,3.6264,0;.868,2.5138,0;9.9944,.6613,0;11.452,2.8066,0;7.4048,.8445,0;1.5751,-2.8247,0;-3.4612,-2.005,0;6.2649,3.1793,0;4.3586,3.8094,0;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;10.1429,2.3885,0;10.032,3.8036,0;8.9761,1.5803,0;9.3812,4.3204,0;7.6893,2.1914,0;8.9139,5.1039,0;8.227,5.2714,0;8.0595,4.5844,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;.435,2.7638,0;10.4688,.5033,0;11.827,3.1374,0;7.5052,.3547,0;1.869,-3.2292,0;-3.4605,-2.505,0;

Duplicates ChEBI181889_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181889_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181889_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181889_s0.sdf

Formula	C₂₅H₃₂O₁₀
MW	492.52
InChIKey	PHHIEOZUONPPQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.07
logP	0.7416
PSA	158.3
MR	123.482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.2922
PM7_Total_Energy_ev	-6454.49715
PM7_Electronic_Energy_ev	-58283.52432
PM7_Dipole_Debye	5.68307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	479.22
PM7_COSMO_Volue_cubic_ang	580.07
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.3929253531995727
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[4-[(2~{R},3~{S})-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)O)CCCO)CO)OC)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	OCCCc1cc2[C@@H](CO)[C@@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3
InChI_3D	1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25+/m1/s1
AuxInfo	1/0/N:20,21,24,22,1,2,25,3,5,4,23,18,8,6,7,13,12,10,11,16,15,17,14,9,19,33,32,28,30,29,31,35,27,34,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;s7;s6s13;;s15;s15;s16;s17;s18;;s8;s13;s22;s24;s9s14;s18s19;s12;s15;s16;s17;s23;s25;s10s19;s11s21;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;s28;s29;s30;s31;s32;s33;/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;9.643,2.3756,0;9.7932,3.3643,0;8.7138,2.006,0;9.0063,3.9897,0;7.9268,2.6314,0;8.4867,4.8441,0;5.1026,4.4775,0;-.8653,-.5013,0;1.9819,-1.9112,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;8.0691,3.6264,0;.868,2.5138,0;9.9944,.6613,0;11.452,2.8066,0;7.4048,.8445,0;1.5751,-2.8247,0;-3.4612,-2.005,0;6.2649,3.1793,0;4.3586,3.8094,0;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;10.1429,2.3885,0;10.032,3.8036,0;8.9761,1.5803,0;9.3812,4.3204,0;7.6893,2.1914,0;8.9139,5.1039,0;8.227,5.2714,0;8.0595,4.5844,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;.435,2.7638,0;10.4688,.5033,0;11.827,3.1374,0;7.5052,.3547,0;1.869,-3.2292,0;-3.4605,-2.505,0;
Duplicates	ChEBI181889_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181889_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181889_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181889_s0.sdf