CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184161_s0 (98889)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey LHUZFXQWLDHPLQ-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.01

logP 0.1843

PSA 173.98

MR 104.732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.31038

PM7_Total_Energy_ev -5829.2222

PM7_Electronic_Energy_ev -50211.7097

PM7_Dipole_Debye 6.60746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 385.46

PM7_COSMO_Volue_cubic_ang 482.11

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.812122874806801

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)CCc1ccccc1

InChI 1/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29)/f/h28H

InChI_3D 1S/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29)/t16-,17+,18+,19+,21+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,20,21,6,7,9,10,13,11,12,8,17,16,18,15,14,19,25,22,26,29,28,30,23,27,31,24/E:(2,3)(4,5)(28,29)/F:1,2,3,4,5,20,21,6,7,9,10,13,11,12,8,17,16,18,15,14,19,25,22,26,29,28,30,27,23,31,24/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s14;s15;s16;s17;s18;s9;s13s20;d13;d14;s15s19;s10;s11;s14;s16;s17;s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:3.6603,9.0187,0;2.6738,8.8547,0;4.3,8.2501,0;2.3235,7.9125,0;3.9497,7.3079,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.6112,6.197,0;2.2627,5.2597,0;.9283,4.1555,0;-.5734,3.2096,0;0,2.0104,0;4.4778,1.2451,0;3.8894,4.6604,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.8345,9.4874,0;2.3556,9.2404,0;4.7929,8.3342,0;1.8303,7.8305,0;4.2696,6.9236,0;4.6727,3.037,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;4.9704,1.3307,0;4.3823,4.7446,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184161_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184161_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184161_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184161_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	LHUZFXQWLDHPLQ-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.01
logP	0.1843
PSA	173.98
MR	104.732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.31038
PM7_Total_Energy_ev	-5829.2222
PM7_Electronic_Energy_ev	-50211.7097
PM7_Dipole_Debye	6.60746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	385.46
PM7_COSMO_Volue_cubic_ang	482.11
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.812122874806801
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)CCc1ccccc1
InChI	1/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29)/f/h28H
InChI_3D	1S/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29)/t16-,17+,18+,19+,21+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,20,21,6,7,9,10,13,11,12,8,17,16,18,15,14,19,25,22,26,29,28,30,23,27,31,24/E:(2,3)(4,5)(28,29)/F:1,2,3,4,5,20,21,6,7,9,10,13,11,12,8,17,16,18,15,14,19,25,22,26,29,28,30,27,23,31,24/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s14;s15;s16;s17;s18;s9;s13s20;d13;d14;s15s19;s10;s11;s14;s16;s17;s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:3.6603,9.0187,0;2.6738,8.8547,0;4.3,8.2501,0;2.3235,7.9125,0;3.9497,7.3079,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.6112,6.197,0;2.2627,5.2597,0;.9283,4.1555,0;-.5734,3.2096,0;0,2.0104,0;4.4778,1.2451,0;3.8894,4.6604,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.8345,9.4874,0;2.3556,9.2404,0;4.7929,8.3342,0;1.8303,7.8305,0;4.2696,6.9236,0;4.6727,3.037,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;4.9704,1.3307,0;4.3823,4.7446,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184161_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184161_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184161_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184161_s0.sdf