CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181775_s0 (97190)

Formula C₂₀H₂₈O₉

MW 412.44

InChIKey RMFDCHYDPYVNFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP -0.0678

PSA 145.91

MR 102.228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.40888

PM7_Total_Energy_ev -5492.1661

PM7_Electronic_Energy_ev -48314.12022

PM7_Dipole_Debye 3.45799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 379.75

PM7_COSMO_Volue_cubic_ang 480.96

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.838834461035931

OPENEYE_Name [(1~{S},3~{R})-1-methyl-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC(C)CC(C)OC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](C[C@@H](OC(=O)/C=C/c2ccc(cc2)O)C)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3

InChI_3D 1S/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3/b8-5+/t11-,12+,15+,17+,18-,19-,20+/m0/s1

AuxInfo 1/0/N:15,16,1,2,7,3,4,8,18,17,19,20,5,6,13,9,11,10,12,14,27,23,21,25,24,26,28,29,22/E:(3,4)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;;;s13;;s15s18;s16s18;d9;s13s14;s6;s10;s11;s12;s17;s9s19;s14s20;s1;s2;s3;s4;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:7.4297,6.0094,0;5.8017,6.6092,0;7.7772,6.9527,0;6.1492,7.5525,0;6.4437,5.8425,0;7.1387,7.729,0;6.098,4.9042,0;5.1125,4.7344,0;4.7668,3.7961,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3739,2.3422,0;1.9046,4.3177,0;-1.4725,3.1448,0;2.4973,3.0337,0;3.4356,2.688,0;1.5589,3.3794,0;5.4066,3.0275,0;0,2.0104,0;7.4845,8.6673,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.7813,3.6263,0;1.2132,2.441,0;7.749,5.6247,0;5.3091,6.5236,0;8.2702,7.0361,0;5.8282,7.9358,0;6.4179,4.5199,0;4.7926,5.1187,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.2011,1.8731,0;4.5468,2.8114,0;4.8431,2.1694,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3244,2.5645,0;2.6701,3.5028,0;3.2628,2.2188,0;1.0898,3.5522,0;7.9772,8.7522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI181775_s0;ChEBI182813_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181775_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181775_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181775_s0.sdf

Formula	C₂₀H₂₈O₉
MW	412.44
InChIKey	RMFDCHYDPYVNFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	-0.0678
PSA	145.91
MR	102.228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.40888
PM7_Total_Energy_ev	-5492.1661
PM7_Electronic_Energy_ev	-48314.12022
PM7_Dipole_Debye	3.45799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	379.75
PM7_COSMO_Volue_cubic_ang	480.96
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.838834461035931
OPENEYE_Name	[(1~{S},3~{R})-1-methyl-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC(C)CC(C)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](C[C@@H](OC(=O)/C=C/c2ccc(cc2)O)C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3
InChI_3D	1S/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3/b8-5+/t11-,12+,15+,17+,18-,19-,20+/m0/s1
AuxInfo	1/0/N:15,16,1,2,7,3,4,8,18,17,19,20,5,6,13,9,11,10,12,14,27,23,21,25,24,26,28,29,22/E:(3,4)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;;;s13;;s15s18;s16s18;d9;s13s14;s6;s10;s11;s12;s17;s9s19;s14s20;s1;s2;s3;s4;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;s27;/rC:7.4297,6.0094,0;5.8017,6.6092,0;7.7772,6.9527,0;6.1492,7.5525,0;6.4437,5.8425,0;7.1387,7.729,0;6.098,4.9042,0;5.1125,4.7344,0;4.7668,3.7961,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3739,2.3422,0;1.9046,4.3177,0;-1.4725,3.1448,0;2.4973,3.0337,0;3.4356,2.688,0;1.5589,3.3794,0;5.4066,3.0275,0;0,2.0104,0;7.4845,8.6673,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.7813,3.6263,0;1.2132,2.441,0;7.749,5.6247,0;5.3091,6.5236,0;8.2702,7.0361,0;5.8282,7.9358,0;6.4179,4.5199,0;4.7926,5.1187,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.2011,1.8731,0;4.5468,2.8114,0;4.8431,2.1694,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3244,2.5645,0;2.6701,3.5028,0;3.2628,2.2188,0;1.0898,3.5522,0;7.9772,8.7522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI181775_s0;ChEBI182813_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181775_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181775_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181775_s0.sdf