CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190407 (104462)

Formula C₂₁H₂₂O₁₂

MW 466.4

InChIKey FDWDKTKDGDLDTP-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.85

logP -0.8885

PSA 206.6

MR 107.066

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.86778

PM7_Total_Energy_ev -6419.17634

PM7_Electronic_Energy_ev -52772.82433

PM7_Dipole_Debye 3.49765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 431.1

PM7_COSMO_Volue_cubic_ang 493.74

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.3884762412164497

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

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2)O)O)O

Canonical_SMILES O[C@@H]1Cc2c(O[C@@H]1c1ccc(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/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/f/h29H

InChI_3D 1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15+,16+,17-,18-,19+,21-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,14,6,11,7,9,12,10,17,8,19,18,20,15,16,13,21,25,27,26,29,31,30,32,22,28,33,23,24/E:(29,30)/F:1,2,3,5,4,14,6,11,7,9,12,10,17,8,19,18,20,15,16,13,21,25,27,26,29,31,30,32,28,22,33,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s7;s6;s13;s14s15;s16;s18;s19;s20;d13;s8s15;s16s21;s9;s10;s12;s13;s17;s18;s19;s20;s11s21;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-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;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-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;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.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;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI190407

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190407.sdf

Formula	C₂₁H₂₂O₁₂
MW	466.4
InChIKey	FDWDKTKDGDLDTP-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.85
logP	-0.8885
PSA	206.6
MR	107.066
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.86778
PM7_Total_Energy_ev	-6419.17634
PM7_Electronic_Energy_ev	-52772.82433
PM7_Dipole_Debye	3.49765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	431.1
PM7_COSMO_Volue_cubic_ang	493.74
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.3884762412164497
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2)O)O)O
Canonical_SMILES	O[C@@H]1Cc2c(O[C@@H]1c1ccc(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/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/f/h29H
InChI_3D	1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15+,16+,17-,18-,19+,21-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,14,6,11,7,9,12,10,17,8,19,18,20,15,16,13,21,25,27,26,29,31,30,32,22,28,33,23,24/E:(29,30)/F:1,2,3,5,4,14,6,11,7,9,12,10,17,8,19,18,20,15,16,13,21,25,27,26,29,31,30,32,28,22,33,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s7;s6;s13;s14s15;s16;s18;s19;s20;d13;s8s15;s16s21;s9;s10;s12;s13;s17;s18;s19;s20;s11s21;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-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;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-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;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.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;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-3.2222,4.2806,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI190407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190407.sdf