CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188129_s0 (102492)

Formula C₂₀H₂₀O₁₃

MW 468.37

InChIKey SVCSAQHJACEOFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.27

logP -0.9295

PSA 223.67

MR 105.728

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.11756

PM7_Total_Energy_ev -6563.83925

PM7_Electronic_Energy_ev -55337.94016

PM7_Dipole_Debye 6.4211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 398.55

PM7_COSMO_Volue_cubic_ang 499.83

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.580242536327609

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(5-formyl-2,3-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O)C=O

Canonical_SMILES O=Cc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c(c(c1)O)O

InChI 1/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2

InChI_3D 1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2/t13-,16-,17+,18+,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,20,5,6,7,8,9,10,18,12,11,16,15,17,14,19,21,24,25,26,28,27,30,29,31,22,33,32,23/E:(3,4)(10,11)(23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;s3;d4;d2;d7s10;d8s9;s5;s6;;s15;s15;s16;s17;s18;d13;d14;s18s19;s7;s8;s9;s11;s12;s15;s16;s17;s10s19;s14s20;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;/rC:4.1762,2.9424,0;2.8395,1.8364,0;-4.1354,5.3582,0;-2.5074,5.958,0;3.825,2.0061,0;-3.1494,5.1912,0;3.5354,3.7169,0;-4.4829,6.3014,0;-2.8549,6.9012,0;2.1987,2.6108,0;2.5434,3.555,0;-3.8444,7.0777,0;4.4625,1.2356,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.4485,1.4025,0;-3.4435,3.4843,0;0,2.0104,0;3.8867,4.6532,0;-5.4689,6.4682,0;-2.2129,7.6679,0;1.9059,4.3255,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;4.6694,3.0251,0;2.666,1.3674,0;-4.4547,4.9734,0;-2.0148,5.8724,0;4.2883,.767,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3799,4.7351,0;-5.7877,6.083,0;-2.3843,8.1376,0;2.0801,4.7941,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI188129_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188129_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188129_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188129_s0.sdf

Formula	C₂₀H₂₀O₁₃
MW	468.37
InChIKey	SVCSAQHJACEOFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.27
logP	-0.9295
PSA	223.67
MR	105.728
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.11756
PM7_Total_Energy_ev	-6563.83925
PM7_Electronic_Energy_ev	-55337.94016
PM7_Dipole_Debye	6.4211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	398.55
PM7_COSMO_Volue_cubic_ang	499.83
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.580242536327609
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(5-formyl-2,3-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O)C=O
Canonical_SMILES	O=Cc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c(c(c1)O)O
InChI	1/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2
InChI_3D	1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2/t13-,16-,17+,18+,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,20,5,6,7,8,9,10,18,12,11,16,15,17,14,19,21,24,25,26,28,27,30,29,31,22,33,32,23/E:(3,4)(10,11)(23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;s3;d4;d2;d7s10;d8s9;s5;s6;;s15;s15;s16;s17;s18;d13;d14;s18s19;s7;s8;s9;s11;s12;s15;s16;s17;s10s19;s14s20;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;/rC:4.1762,2.9424,0;2.8395,1.8364,0;-4.1354,5.3582,0;-2.5074,5.958,0;3.825,2.0061,0;-3.1494,5.1912,0;3.5354,3.7169,0;-4.4829,6.3014,0;-2.8549,6.9012,0;2.1987,2.6108,0;2.5434,3.555,0;-3.8444,7.0777,0;4.4625,1.2356,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.4485,1.4025,0;-3.4435,3.4843,0;0,2.0104,0;3.8867,4.6532,0;-5.4689,6.4682,0;-2.2129,7.6679,0;1.9059,4.3255,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;4.6694,3.0251,0;2.666,1.3674,0;-4.4547,4.9734,0;-2.0148,5.8724,0;4.2883,.767,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3799,4.7351,0;-5.7877,6.083,0;-2.3843,8.1376,0;2.0801,4.7941,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI188129_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188129_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188129_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188129_s0.sdf