CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179453_s0 (95450)

Formula C₂₁H₁₈O₁₀

MW 430.37

InChIKey IDRSJGHHZXBATQ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.4366

PSA 166.89

MR 104.698

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.1303

PM7_Total_Energy_ev -5774.2782

PM7_Electronic_Energy_ev -45652.84331

PM7_Dipole_Debye 5.8152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 400.81

PM7_COSMO_Volue_cubic_ang 456.61

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 3.424701952481769

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/f/h27H

InChI_3D 1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18-,19-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,19,18,20,17,16,21,26,22,29,28,30,23,27,31,24,25/E:(2,3)(4,5)(27,28)/F:1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,19,18,20,17,16,21,26,22,29,28,30,27,23,31,24,25/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;s16;s17;s18;s19;s20;d15;d16;s10s14;s17s21;s12;s16;s18;s19;s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s13;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI179453_s0;ChEBI181485;ChEBI181638_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179453_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179453_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179453_s0.sdf

Formula	C₂₁H₁₈O₁₀
MW	430.37
InChIKey	IDRSJGHHZXBATQ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.4366
PSA	166.89
MR	104.698
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.1303
PM7_Total_Energy_ev	-5774.2782
PM7_Electronic_Energy_ev	-45652.84331
PM7_Dipole_Debye	5.8152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	400.81
PM7_COSMO_Volue_cubic_ang	456.61
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	3.424701952481769
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/f/h27H
InChI_3D	1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18-,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,19,18,20,17,16,21,26,22,29,28,30,23,27,31,24,25/E:(2,3)(4,5)(27,28)/F:1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,19,18,20,17,16,21,26,22,29,28,30,27,23,31,24,25/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;s16;s17;s18;s19;s20;d15;d16;s10s14;s17s21;s12;s16;s18;s19;s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s13;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI179453_s0;ChEBI181485;ChEBI181638_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179453_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179453_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179453_s0.sdf