CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190364_s0 (104426)

Formula C₂₀H₂₂O₉

MW 406.39

InChIKey LMGHKRZYTLFIGG-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 -341.04404

PM7_Total_Energy_ev -5410.71125

PM7_Electronic_Energy_ev -46164.44179

PM7_Dipole_Debye 1.99403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 354.32

PM7_COSMO_Volue_cubic_ang 462.02

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.1827510293949444

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

SMILES c1ccc(c(c1)CCc2cc(cc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

Canonical_SMILES Oc1cc(CCc2ccccc2O)cc(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C20H22O9/c21-12-7-10(5-6-11-3-1-2-4-14(11)22)8-13(9-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-4,7-9,15-18,20-25H,5-6H2,(H,26,27)/t15-,16+,17+,18+,20+/m1/s1

AuxInfo 1/1/N:1,2,3,4,20,19,5,6,7,9,8,11,12,10,16,15,17,14,13,18,24,23,27,26,28,21,25,29,22/E:(26,27)/F:1,2,3,4,20,19,5,6,7,9,8,11,12,10,16,15,17,14,13,18,24,23,27,26,28,25,21,29,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s13;s14;s15;s16;s17;s8;s9s19;d13;s14s18;s10;s11;s13;s15;s16;s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:7.3904,-.8828,0;7.0515,-1.8236,0;6.7494,-.1151,0;6.0616,-1.9987,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;5.7596,-.2902,0;3.8369,2.0128,0;5.4107,-1.2328,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1187,.4775,0;4.4778,1.2451,0;-.5734,3.2096,0;0,2.0104,0;4.4259,-1.4069,0;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;7.8827,-.7957,0;7.3736,-2.206,0;6.9209,.3545,0;5.8922,-2.4691,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.7349,.157,0;5.5025,.7979,0;4.8616,1.5656,0;4.094,.9247,0;4.2551,-1.8768,0;3.5701,5.0452,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190364_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190364_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190364_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190364_s0.sdf

Formula	C₂₀H₂₂O₉
MW	406.39
InChIKey	LMGHKRZYTLFIGG-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	-341.04404
PM7_Total_Energy_ev	-5410.71125
PM7_Electronic_Energy_ev	-46164.44179
PM7_Dipole_Debye	1.99403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	354.32
PM7_COSMO_Volue_cubic_ang	462.02
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.1827510293949444
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(2-hydroxyphenyl)ethyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(c(c1)CCc2cc(cc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(CCc2ccccc2O)cc(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H22O9/c21-12-7-10(5-6-11-3-1-2-4-14(11)22)8-13(9-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-4,7-9,15-18,20-25H,5-6H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H22O9/c21-12-7-10(5-6-11-3-1-2-4-14(11)22)8-13(9-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-4,7-9,15-18,20-25H,5-6H2,(H,26,27)/t15-,16+,17+,18+,20+/m1/s1
AuxInfo	1/1/N:1,2,3,4,20,19,5,6,7,9,8,11,12,10,16,15,17,14,13,18,24,23,27,26,28,21,25,29,22/E:(26,27)/F:1,2,3,4,20,19,5,6,7,9,8,11,12,10,16,15,17,14,13,18,24,23,27,26,28,25,21,29,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s13;s14;s15;s16;s17;s8;s9s19;d13;s14s18;s10;s11;s13;s15;s16;s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:7.3904,-.8828,0;7.0515,-1.8236,0;6.7494,-.1151,0;6.0616,-1.9987,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;5.7596,-.2902,0;3.8369,2.0128,0;5.4107,-1.2328,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1187,.4775,0;4.4778,1.2451,0;-.5734,3.2096,0;0,2.0104,0;4.4259,-1.4069,0;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;7.8827,-.7957,0;7.3736,-2.206,0;6.9209,.3545,0;5.8922,-2.4691,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.7349,.157,0;5.5025,.7979,0;4.8616,1.5656,0;4.094,.9247,0;4.2551,-1.8768,0;3.5701,5.0452,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190364_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190364_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190364_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190364_s0.sdf