CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191741 (105499)

Formula C₂₁H₂₂O₁₃

MW 482.4

InChIKey DMDNCGKEYCRXOR-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.52

logP -1.1829

PSA 226.83

MR 109.089

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.93316

PM7_Total_Energy_ev -6714.43633

PM7_Electronic_Energy_ev -55552.0545

PM7_Dipole_Debye 4.87121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 439.04

PM7_COSMO_Volue_cubic_ang 502.93

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.435200214443028

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

SMILES c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2)O

Canonical_SMILES O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(c(c1)O)O)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/f/h30H

InChI_3D 1S/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/t12-,15+,16+,17-,18-,19+,21-/m1/s1

AuxInfo 1/1/N:1,2,4,3,14,5,10,6,11,8,9,17,7,12,19,18,20,15,16,13,21,27,25,26,30,28,32,31,33,22,29,34,23,24/E:(1,2)(10,11)(23,24)(30,31)/F:1,2,4,3,14,5,10,6,11,8,9,17,7,12,19,18,20,15,16,13,21,27,25,26,30,28,32,31,33,29,22,34,23,24/E:(1,2)(10,11)(23,24)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s6;s5;s13;s14s15;s16;s18;s19;s20;d13;s7s15;s16s21;s8;s9;s11;s12;s13;s17;s18;s19;s20;s10s21;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-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;2.8823,4.4176,0;6.1398,3.2221,0;.8675,-1.4978,0;4.8591,4.7683,0;-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;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;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;2.3899,4.3307,0;6.3135,3.691,0;1.3004,-1.748,0;4.5388,5.1521,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI191741

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191741.sdf

Formula	C₂₁H₂₂O₁₃
MW	482.4
InChIKey	DMDNCGKEYCRXOR-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.52
logP	-1.1829
PSA	226.83
MR	109.089
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.93316
PM7_Total_Energy_ev	-6714.43633
PM7_Electronic_Energy_ev	-55552.0545
PM7_Dipole_Debye	4.87121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	439.04
PM7_COSMO_Volue_cubic_ang	502.93
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.435200214443028
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R})-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2)O
Canonical_SMILES	O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(c(c1)O)O)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/f/h30H
InChI_3D	1S/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/t12-,15+,16+,17-,18-,19+,21-/m1/s1
AuxInfo	1/1/N:1,2,4,3,14,5,10,6,11,8,9,17,7,12,19,18,20,15,16,13,21,27,25,26,30,28,32,31,33,22,29,34,23,24/E:(1,2)(10,11)(23,24)(30,31)/F:1,2,4,3,14,5,10,6,11,8,9,17,7,12,19,18,20,15,16,13,21,27,25,26,30,28,32,31,33,29,22,34,23,24/E:(1,2)(10,11)(23,24)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s6;s5;s13;s14s15;s16;s18;s19;s20;d13;s7s15;s16s21;s8;s9;s11;s12;s13;s17;s18;s19;s20;s10s21;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-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;2.8823,4.4176,0;6.1398,3.2221,0;.8675,-1.4978,0;4.8591,4.7683,0;-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;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;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;2.3899,4.3307,0;6.3135,3.691,0;1.3004,-1.748,0;4.5388,5.1521,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI191741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191741.sdf