CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188391_s0 (102720)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey RXFNQSPRQDTYGI-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.31

logP -0.2997

PSA 166.14

MR 103.02

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.22958

PM7_Total_Energy_ev -5828.86139

PM7_Electronic_Energy_ev -47780.66032

PM7_Dipole_Debye 5.14514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 409.15

PM7_COSMO_Volue_cubic_ang 470.72

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 2.5005732763437254

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{S})-3-hydroxy-2-(3-hydroxyphenyl)chroman-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)C2C(Cc3ccc(cc3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

Canonical_SMILES Oc1cccc(c1)[C@H]1Oc2cc(ccc2C[C@@H]1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O10/c22-11-3-1-2-10(6-11)18-13(23)7-9-4-5-12(8-14(9)30-18)29-21-17(26)15(24)16(25)19(31-21)20(27)28/h1-6,8,13,15-19,21-26H,7H2,(H,27,28)/f/h27H

InChI_3D 1S/C21H22O10/c22-11-3-1-2-10(6-11)18-13(23)7-9-4-5-12(8-14(9)30-18)29-21-17(26)15(24)16(25)19(31-21)20(27)28/h1-6,8,13,15-19,21-26H,7H2,(H,27,28)/t13-,15+,16-,17-,18+,19-,21-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,14,7,9,8,11,12,17,10,19,18,20,15,16,13,21,25,27,29,28,30,22,26,31,23,24/E:(27,28)/F:1,2,4,3,5,6,14,7,9,8,11,12,17,10,19,18,20,15,16,13,21,25,27,29,28,30,26,22,31,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;;s9;s8;s13;s14s15;s16;s18;s19;s20;d13;s10s15;s16s21;s11;s13;s17;s18;s19;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s29;s30;/rC:3.5228,3.6512,0;3.1823,2.7109,0;.868,-.4978,0;4.5129,3.8245,0;;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;5.1626,3.0576,0;0,1.0057,0;-2.737,3.0499,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.0688,2.1065,0;3.4761,-.0036,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.1476,3.23,0;-3.3881,3.8089,0;5.2002,.2965,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;3.2013,4.0341,0;2.6898,2.6247,0;.8677,-.9978,0;4.6831,4.2947,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;-3.504,2.3526,0;3.6456,-.474,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;6.3192,3.6996,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI188391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188391_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	RXFNQSPRQDTYGI-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.31
logP	-0.2997
PSA	166.14
MR	103.02
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.22958
PM7_Total_Energy_ev	-5828.86139
PM7_Electronic_Energy_ev	-47780.66032
PM7_Dipole_Debye	5.14514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	409.15
PM7_COSMO_Volue_cubic_ang	470.72
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	2.5005732763437254
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{S})-3-hydroxy-2-(3-hydroxyphenyl)chroman-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C2C(Cc3ccc(cc3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Canonical_SMILES	Oc1cccc(c1)[C@H]1Oc2cc(ccc2C[C@@H]1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O10/c22-11-3-1-2-10(6-11)18-13(23)7-9-4-5-12(8-14(9)30-18)29-21-17(26)15(24)16(25)19(31-21)20(27)28/h1-6,8,13,15-19,21-26H,7H2,(H,27,28)/f/h27H
InChI_3D	1S/C21H22O10/c22-11-3-1-2-10(6-11)18-13(23)7-9-4-5-12(8-14(9)30-18)29-21-17(26)15(24)16(25)19(31-21)20(27)28/h1-6,8,13,15-19,21-26H,7H2,(H,27,28)/t13-,15+,16-,17-,18+,19-,21-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,14,7,9,8,11,12,17,10,19,18,20,15,16,13,21,25,27,29,28,30,22,26,31,23,24/E:(27,28)/F:1,2,4,3,5,6,14,7,9,8,11,12,17,10,19,18,20,15,16,13,21,25,27,29,28,30,26,22,31,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;;s9;s8;s13;s14s15;s16;s18;s19;s20;d13;s10s15;s16s21;s11;s13;s17;s18;s19;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s29;s30;/rC:3.5228,3.6512,0;3.1823,2.7109,0;.868,-.4978,0;4.5129,3.8245,0;;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;5.1626,3.0576,0;0,1.0057,0;-2.737,3.0499,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.0688,2.1065,0;3.4761,-.0036,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.1476,3.23,0;-3.3881,3.8089,0;5.2002,.2965,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;3.2013,4.0341,0;2.6898,2.6247,0;.8677,-.9978,0;4.6831,4.2947,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;-3.504,2.3526,0;3.6456,-.474,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;6.3192,3.6996,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI188391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188391_s0.sdf