CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193264_s0 (106629)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey AYUSLDUDWINVSS-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.76

logP 0.5478

PSA 166.14

MR 107.105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.1851

PM7_Total_Energy_ev -5827.89552

PM7_Electronic_Energy_ev -44679.61932

PM7_Dipole_Debye 3.63188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 428.51

PM7_COSMO_Volue_cubic_ang 477.54

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.805361678004535

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-hydroxy-5-[(~{E})-2-(3-hydroxy-4-methoxy-phenyl)vinyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H22O10/c1-29-15-5-4-10(8-14(15)23)2-3-11-6-12(22)9-13(7-11)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H22O10/c1-29-15-5-4-10(8-14(15)23)2-3-11-6-12(22)9-13(7-11)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/b3-2+/t16-,17-,18-,19-,21+/m0/s1

AuxInfo 1/1/N:21,13,14,1,2,4,5,3,6,7,8,10,11,12,9,18,17,19,16,15,20,24,25,28,27,29,22,26,31,30,23/E:(27,28)/F:21,13,14,1,2,4,5,3,6,7,8,10,11,12,9,18,17,19,16,15,20,24,25,28,27,29,26,22,31,30,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s15;s16;s17;s18;s19;;d15;s16s20;s10;s12;s15;s17;s18;s19;s11s20;s9s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s24;s25;s26;s27;s28;s29;/rC:5.7598,-.2916,0;6.4041,-1.0564,0;4.4296,-1.4056,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;4.7743,-.4614,0;3.8369,2.0128,0;6.0593,-2.0007,0;3.5424,3.7226,0;2.1987,2.6108,0;5.0703,-2.18,0;4.1334,.3063,0;4.4778,1.2451,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.688,-2.5899,0;-.5734,3.2096,0;0,2.0104,0;3.8894,4.6604,0;4.7273,-3.1194,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.7036,-2.7655,0;5.9313,.1781,0;6.8964,-.9694,0;3.9368,-1.4904,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;3.6408,.2207,0;4.9704,1.3307,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.6003,-2.0977,0;7.7758,-3.0822,0;8.1803,-2.5022,0;3.5701,5.0452,0;5.0483,-3.5027,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI193264_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193264_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193264_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193264_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	AYUSLDUDWINVSS-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.76
logP	0.5478
PSA	166.14
MR	107.105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.1851
PM7_Total_Energy_ev	-5827.89552
PM7_Electronic_Energy_ev	-44679.61932
PM7_Dipole_Debye	3.63188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	428.51
PM7_COSMO_Volue_cubic_ang	477.54
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.805361678004535
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-hydroxy-5-[(~{E})-2-(3-hydroxy-4-methoxy-phenyl)vinyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H22O10/c1-29-15-5-4-10(8-14(15)23)2-3-11-6-12(22)9-13(7-11)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H22O10/c1-29-15-5-4-10(8-14(15)23)2-3-11-6-12(22)9-13(7-11)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/b3-2+/t16-,17-,18-,19-,21+/m0/s1
AuxInfo	1/1/N:21,13,14,1,2,4,5,3,6,7,8,10,11,12,9,18,17,19,16,15,20,24,25,28,27,29,22,26,31,30,23/E:(27,28)/F:21,13,14,1,2,4,5,3,6,7,8,10,11,12,9,18,17,19,16,15,20,24,25,28,27,29,26,22,31,30,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s15;s16;s17;s18;s19;;d15;s16s20;s10;s12;s15;s17;s18;s19;s11s20;s9s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s24;s25;s26;s27;s28;s29;/rC:5.7598,-.2916,0;6.4041,-1.0564,0;4.4296,-1.4056,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;4.7743,-.4614,0;3.8369,2.0128,0;6.0593,-2.0007,0;3.5424,3.7226,0;2.1987,2.6108,0;5.0703,-2.18,0;4.1334,.3063,0;4.4778,1.2451,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.688,-2.5899,0;-.5734,3.2096,0;0,2.0104,0;3.8894,4.6604,0;4.7273,-3.1194,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;6.7036,-2.7655,0;5.9313,.1781,0;6.8964,-.9694,0;3.9368,-1.4904,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;3.6408,.2207,0;4.9704,1.3307,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.6003,-2.0977,0;7.7758,-3.0822,0;8.1803,-2.5022,0;3.5701,5.0452,0;5.0483,-3.5027,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI193264_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193264_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193264_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193264_s0.sdf