CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181517 (97040)

Formula C₂₀H₂₈O₁₂

MW 460.43

InChIKey STSLPRRNSYCFTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.09

logP -3.6036

PSA 195.6

MR 102.344

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.21133

PM7_Total_Energy_ev -6377.95449

PM7_Electronic_Energy_ev -59078.95487

PM7_Dipole_Debye 5.04816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 382.33

PM7_COSMO_Volue_cubic_ang 507.42

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 2.695596035174329

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)Cc3ccccc3)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2

InChI_3D 1S/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,18,19,20,6,14,15,7,10,11,8,9,12,13,16,17,30,21,26,27,24,25,28,29,31,22,23,32/E:(2,3)(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s10;s11;s12;s13;s6s7;s14;s15;d7;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s19;s7s20;s16s17;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:6.6166,-3.1339,0;5.6306,-2.967,0;7.2586,-2.3672,0;5.2831,-2.0238,0;6.9111,-1.424,0;5.9216,-1.2475,0;5.2301,.6292,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;5.5758,-.3092,0;-1.4725,3.1448,0;3.8989,1.7373,0;5.8699,1.3977,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;4.2446,.7989,0;1.2132,2.441,0;6.7894,-3.6031,0;5.3113,-3.3518,0;7.7512,-2.4528,0;4.7901,-1.9404,0;7.2321,-1.0407,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;5.1067,-.482,0;6.045,-.1363,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;

Duplicates ChEBI181517

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181517.sdf

Formula	C₂₀H₂₈O₁₂
MW	460.43
InChIKey	STSLPRRNSYCFTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.09
logP	-3.6036
PSA	195.6
MR	102.344
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.21133
PM7_Total_Energy_ev	-6377.95449
PM7_Electronic_Energy_ev	-59078.95487
PM7_Dipole_Debye	5.04816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	382.33
PM7_COSMO_Volue_cubic_ang	507.42
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	2.695596035174329
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)Cc3ccccc3)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2
InChI_3D	1S/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,18,19,20,6,14,15,7,10,11,8,9,12,13,16,17,30,21,26,27,24,25,28,29,31,22,23,32/E:(2,3)(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s10;s11;s12;s13;s6s7;s14;s15;d7;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s19;s7s20;s16s17;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:6.6166,-3.1339,0;5.6306,-2.967,0;7.2586,-2.3672,0;5.2831,-2.0238,0;6.9111,-1.424,0;5.9216,-1.2475,0;5.2301,.6292,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;5.5758,-.3092,0;-1.4725,3.1448,0;3.8989,1.7373,0;5.8699,1.3977,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;4.2446,.7989,0;1.2132,2.441,0;6.7894,-3.6031,0;5.3113,-3.3518,0;7.7512,-2.4528,0;4.7901,-1.9404,0;7.2321,-1.0407,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;5.1067,-.482,0;6.045,-.1363,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;
Duplicates	ChEBI181517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181517.sdf