CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182720 (97714)

Formula C₁₉H₂₆O₁₂

MW 446.41

InChIKey YSOBQIMODQOGKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.33

logP -2.6875

PSA 181.44

MR 97.791

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.75049

PM7_Total_Energy_ev -6227.51081

PM7_Electronic_Energy_ev -53561.23919

PM7_Dipole_Debye 4.18812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 403.28

PM7_COSMO_Volue_cubic_ang 496.38

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 2.47308602700491

OPENEYE_Name methyl (1~{S},4~{a}~{S},5~{S},7~{a}~{S})-7-(acetoxymethyl)-5-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)COC(=O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3

InChI_3D 1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1

AuxInfo 1/0/N:16,17,1,19,18,2,6,4,3,7,13,9,8,11,10,12,5,14,15,28,21,24,26,25,27,20,29,30,22,23,31/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;s1;s3s7;s4s8;;s10;s10;s11;s9;s12;s6;;s4;s13;d5;d6;s2s14;s13s15;s7;s10;s11;s12;s19;s5s17;s6s18;s14s15;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;4.2899,-3.4285,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.7408,-4.1578,0;-2.3893,-3.3965,0;-.7563,-3.9826,0;-2.0497,-2.4504,0;.868,-1.5037,0;-.4167,-3.0365,0;4.959,-2.6854,0;.002,3.7579,0;3.0028,-2.2695,0;-2.0645,-.7005,0;1.734,2.7579,0;4.5988,-4.3796,0;0,-1.0058,0;-1.0617,-2.2656,0;3.5598,.811,0;-1.1365,-5.8002,0;-3.5055,-4.7443,0;.9682,-4.2804,0;-2.0729,.2995,0;.002,2.7579,0;3.3117,-3.2205,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;1.3023,-.2487,0;1.7873,-1.5045,0;-2.1725,-4.4102,0;-2.8237,-3.1489,0;-.755,-4.4826,0;-2.5427,-2.3668,0;1.1887,-1.8873,0;.0169,-3.2854,0;5.3306,-3.02,0;4.5875,-2.3508,0;5.2936,-2.3138,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;2.5272,-2.424,0;3.4783,-2.115,0;-2.5645,-.7047,0;-1.5645,-.6963,0;3.9928,.561,0;-1.4565,-6.1843,0;-3.9985,-4.6607,0;1.1409,-4.7497,0;-2.508,.5458,0;

Duplicates ChEBI182720

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182720.sdf

Formula	C₁₉H₂₆O₁₂
MW	446.41
InChIKey	YSOBQIMODQOGKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.33
logP	-2.6875
PSA	181.44
MR	97.791
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.75049
PM7_Total_Energy_ev	-6227.51081
PM7_Electronic_Energy_ev	-53561.23919
PM7_Dipole_Debye	4.18812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	403.28
PM7_COSMO_Volue_cubic_ang	496.38
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	2.47308602700491
OPENEYE_Name	methyl (1~{S},4~{a}~{S},5~{S},7~{a}~{S})-7-(acetoxymethyl)-5-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)COC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3
InChI_3D	1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
AuxInfo	1/0/N:16,17,1,19,18,2,6,4,3,7,13,9,8,11,10,12,5,14,15,28,21,24,26,25,27,20,29,30,22,23,31/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;s1;s3s7;s4s8;;s10;s10;s11;s9;s12;s6;;s4;s13;d5;d6;s2s14;s13s15;s7;s10;s11;s12;s19;s5s17;s6s18;s14s15;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,2.2579,0;4.2899,-3.4285,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.7408,-4.1578,0;-2.3893,-3.3965,0;-.7563,-3.9826,0;-2.0497,-2.4504,0;.868,-1.5037,0;-.4167,-3.0365,0;4.959,-2.6854,0;.002,3.7579,0;3.0028,-2.2695,0;-2.0645,-.7005,0;1.734,2.7579,0;4.5988,-4.3796,0;0,-1.0058,0;-1.0617,-2.2656,0;3.5598,.811,0;-1.1365,-5.8002,0;-3.5055,-4.7443,0;.9682,-4.2804,0;-2.0729,.2995,0;.002,2.7579,0;3.3117,-3.2205,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;1.3023,-.2487,0;1.7873,-1.5045,0;-2.1725,-4.4102,0;-2.8237,-3.1489,0;-.755,-4.4826,0;-2.5427,-2.3668,0;1.1887,-1.8873,0;.0169,-3.2854,0;5.3306,-3.02,0;4.5875,-2.3508,0;5.2936,-2.3138,0;-.498,3.7579,0;.502,3.7579,0;.002,4.2579,0;2.5272,-2.424,0;3.4783,-2.115,0;-2.5645,-.7047,0;-1.5645,-.6963,0;3.9928,.561,0;-1.4565,-6.1843,0;-3.9985,-4.6607,0;1.1409,-4.7497,0;-2.508,.5458,0;
Duplicates	ChEBI182720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182720.sdf