CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9149 (4123)

Formula C₂₆H₃₀O₁₁

MW 518.52

InChIKey USVLFVSHBLNSOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.67

logP 0.6778

PSA 145.53

MR 124.572

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.10017

PM7_Total_Energy_ev -6844.04226

PM7_Electronic_Energy_ev -61058.42389

PM7_Dipole_Debye 2.8315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 480.36

PM7_COSMO_Volue_cubic_ang 584.13

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.314685631657313

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1C3C4COC(C4CO3)c5ccc(c(c5)OC)OC6C(C(C(C(O6)CO)O)O)O)OCO2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1

AuxInfo 1/0/N:25,1,2,3,4,6,5,26,14,13,15,8,7,19,18,9,11,12,10,23,21,20,22,17,16,24,35,33,32,34,37,30,29,27,28,36,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7;s8;s13s16;s14s17s18;;s20;s20;s21;s22;;s23;s9s15;s10s15;s14s16;s13s17;s23s24;s20;s21;s22;s26;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s32;s33;s34;s35;/rC:;-3.6522,-4.6206,0;.868,.5079,0;-4.519,-5.1193,0;.868,-1.5037,0;-4.5131,-3.1141,0;0,-1.0058,0;-3.6448,-3.6206,0;1.736,0,0;1.736,-1.0071,0;-5.3873,-4.6128,0;-5.3887,-3.6077,0;-2.7661,-1.5078,0;-.8667,-3.1341,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.7759,-3.1257,0;-1.8169,-1.8224,0;-1.8229,-2.8225,0;-6.5526,-7.821,0;-7.5384,-7.6526,0;-5.9095,-7.0552,0;-7.8845,-6.7089,0;-6.2556,-6.1115,0;-7.1208,-3.5999,0;-9.0179,-5.3755,0;2.6938,.311,0;2.6938,-1.3184,0;-.2749,-2.3212,0;-3.3589,-2.3133,0;-7.2448,-5.9335,0;-5.0358,-8.6938,0;-7.5307,-9.4026,0;-5.0442,-6.554,0;-9.6655,-4.6135,0;-6.2541,-5.1115,0;-6.2525,-3.1038,0;-.4337,.2487,0;-3.2203,-4.8725,0;.868,1.0079,0;-4.5205,-5.6193,0;.8677,-2.0037,0;-4.5094,-2.6141,0;-3.1976,-1.2552,0;-2.56,-1.0522,0;-.4339,-3.3845,0;-1.0705,-3.5907,0;3.6573,-.169,0;3.6574,-.8382,0;-1.0704,-1.051,0;-2.5752,-3.5837,0;-1.4124,-2.1163,0;-2.2256,-2.5262,0;-6.722,-8.2914,0;-8.0305,-7.7411,0;-5.5879,-7.4381,0;-8.3164,-6.9608,0;-5.7632,-6.0244,0;-6.8727,-4.0341,0;-7.5549,-3.848,0;-7.3688,-3.1658,0;-9.3988,-5.6993,0;-8.6369,-5.0517,0;-5.0351,-9.1938,0;-7.9627,-9.6545,0;-4.6108,-6.8033,0;-10.1574,-4.7035,0;

Duplicates ChEBI9149

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9149.sdf

Formula	C₂₆H₃₀O₁₁
MW	518.52
InChIKey	USVLFVSHBLNSOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.67
logP	0.6778
PSA	145.53
MR	124.572
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.10017
PM7_Total_Energy_ev	-6844.04226
PM7_Electronic_Energy_ev	-61058.42389
PM7_Dipole_Debye	2.8315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	480.36
PM7_COSMO_Volue_cubic_ang	584.13
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.314685631657313
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C3C4COC(C4CO3)c5ccc(c(c5)OC)OC6C(C(C(C(O6)CO)O)O)O)OCO2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3
InChI_3D	1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1
AuxInfo	1/0/N:25,1,2,3,4,6,5,26,14,13,15,8,7,19,18,9,11,12,10,23,21,20,22,17,16,24,35,33,32,34,37,30,29,27,28,36,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7;s8;s13s16;s14s17s18;;s20;s20;s21;s22;;s23;s9s15;s10s15;s14s16;s13s17;s23s24;s20;s21;s22;s26;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s32;s33;s34;s35;/rC:;-3.6522,-4.6206,0;.868,.5079,0;-4.519,-5.1193,0;.868,-1.5037,0;-4.5131,-3.1141,0;0,-1.0058,0;-3.6448,-3.6206,0;1.736,0,0;1.736,-1.0071,0;-5.3873,-4.6128,0;-5.3887,-3.6077,0;-2.7661,-1.5078,0;-.8667,-3.1341,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.7759,-3.1257,0;-1.8169,-1.8224,0;-1.8229,-2.8225,0;-6.5526,-7.821,0;-7.5384,-7.6526,0;-5.9095,-7.0552,0;-7.8845,-6.7089,0;-6.2556,-6.1115,0;-7.1208,-3.5999,0;-9.0179,-5.3755,0;2.6938,.311,0;2.6938,-1.3184,0;-.2749,-2.3212,0;-3.3589,-2.3133,0;-7.2448,-5.9335,0;-5.0358,-8.6938,0;-7.5307,-9.4026,0;-5.0442,-6.554,0;-9.6655,-4.6135,0;-6.2541,-5.1115,0;-6.2525,-3.1038,0;-.4337,.2487,0;-3.2203,-4.8725,0;.868,1.0079,0;-4.5205,-5.6193,0;.8677,-2.0037,0;-4.5094,-2.6141,0;-3.1976,-1.2552,0;-2.56,-1.0522,0;-.4339,-3.3845,0;-1.0705,-3.5907,0;3.6573,-.169,0;3.6574,-.8382,0;-1.0704,-1.051,0;-2.5752,-3.5837,0;-1.4124,-2.1163,0;-2.2256,-2.5262,0;-6.722,-8.2914,0;-8.0305,-7.7411,0;-5.5879,-7.4381,0;-8.3164,-6.9608,0;-5.7632,-6.0244,0;-6.8727,-4.0341,0;-7.5549,-3.848,0;-7.3688,-3.1658,0;-9.3988,-5.6993,0;-8.6369,-5.0517,0;-5.0351,-9.1938,0;-7.9627,-9.6545,0;-4.6108,-6.8033,0;-10.1574,-4.7035,0;
Duplicates	ChEBI9149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9149.sdf