CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193297_s0 (106659)

Formula C₂₀H₂₂O₉

MW 406.39

InChIKey AMVOTIFSOQBGRO-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.11

logP 0.154

PSA 156.91

MR 99.5032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.83821

PM7_Total_Energy_ev -5410.92904

PM7_Electronic_Energy_ev -46192.6081

PM7_Dipole_Debye 4.28832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 352.05

PM7_COSMO_Volue_cubic_ang 466.65

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 2.605592105263158

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

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCc3cc(cc(c3)O)O

Canonical_SMILES Oc1cc(CCc2cccc(c2)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc(c1)O

InChI 1/C20H22O9/c21-12-6-11(7-13(22)9-12)5-4-10-2-1-3-14(8-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-3,6-9,15-18,20-25H,4-5H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H22O9/c21-12-6-11(7-13(22)9-12)5-4-10-2-1-3-14(8-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-3,6-9,15-18,20-25H,4-5H2,(H,26,27)/t15-,16-,17-,18-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,19,20,5,6,4,7,8,9,11,12,10,16,15,17,14,13,18,23,24,27,26,28,21,25,29,22/E:(6,7)(12,13)(21,22)(26,27)/F:1,2,3,19,20,5,6,4,7,8,9,11,12,10,16,15,17,14,13,18,23,24,27,26,28,25,21,29,22/E:(6,7)(12,13)(21,22)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s6;d3s4;s5d7;d6s7;;s13;s14;s15;s16;s17;s8;s9s19;d13;s14s18;s11;s12;s13;s15;s16;s17;s10s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;5.5691,6.7059,0;3.9427,7.3105,0;5.2794,8.4166,0;3.5424,3.7226,0;4.5836,6.5361,0;2.1987,2.6108,0;5.9203,7.6422,0;4.2874,8.2547,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8894,4.6604,0;4.2365,5.5982,0;-.5734,3.2096,0;0,2.0104,0;6.9065,7.8077,0;3.6499,9.0251,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;5.8879,6.3206,0;3.45,7.2256,0;5.455,8.8848,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4205,4.8339,0;4.3584,4.4869,0;4.7054,5.4247,0;3.7676,5.7718,0;7.0814,8.2761,0;3.1569,8.9417,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI193297_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193297_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193297_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193297_s0.sdf

Formula	C₂₀H₂₂O₉
MW	406.39
InChIKey	AMVOTIFSOQBGRO-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.11
logP	0.154
PSA	156.91
MR	99.5032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.83821
PM7_Total_Energy_ev	-5410.92904
PM7_Electronic_Energy_ev	-46192.6081
PM7_Dipole_Debye	4.28832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	352.05
PM7_COSMO_Volue_cubic_ang	466.65
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	2.605592105263158
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-[2-(3,5-dihydroxyphenyl)ethyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCc3cc(cc(c3)O)O
Canonical_SMILES	Oc1cc(CCc2cccc(c2)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc(c1)O
InChI	1/C20H22O9/c21-12-6-11(7-13(22)9-12)5-4-10-2-1-3-14(8-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-3,6-9,15-18,20-25H,4-5H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H22O9/c21-12-6-11(7-13(22)9-12)5-4-10-2-1-3-14(8-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-3,6-9,15-18,20-25H,4-5H2,(H,26,27)/t15-,16-,17-,18-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,19,20,5,6,4,7,8,9,11,12,10,16,15,17,14,13,18,23,24,27,26,28,21,25,29,22/E:(6,7)(12,13)(21,22)(26,27)/F:1,2,3,19,20,5,6,4,7,8,9,11,12,10,16,15,17,14,13,18,23,24,27,26,28,25,21,29,22/E:(6,7)(12,13)(21,22)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s6;d3s4;s5d7;d6s7;;s13;s14;s15;s16;s17;s8;s9s19;d13;s14s18;s11;s12;s13;s15;s16;s17;s10s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;5.5691,6.7059,0;3.9427,7.3105,0;5.2794,8.4166,0;3.5424,3.7226,0;4.5836,6.5361,0;2.1987,2.6108,0;5.9203,7.6422,0;4.2874,8.2547,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8894,4.6604,0;4.2365,5.5982,0;-.5734,3.2096,0;0,2.0104,0;6.9065,7.8077,0;3.6499,9.0251,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;5.8879,6.3206,0;3.45,7.2256,0;5.455,8.8848,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4205,4.8339,0;4.3584,4.4869,0;4.7054,5.4247,0;3.7676,5.7718,0;7.0814,8.2761,0;3.1569,8.9417,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI193297_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193297_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193297_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193297_s0.sdf