CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194218 (107501)

Formula C₂₁H₁₇O₁₁

MW 445.36

InChIKey RNSACPUPPGOAKB-AGQZNCAWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.82

logP 0.0055

PSA 198.12

MR 107.669

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.47337

PM7_Total_Energy_ev -6058.69656

PM7_Electronic_Energy_ev -47650.91255

PM7_Dipole_Debye 11.50869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.445

PM7_LUMO_Energy_ev 1.065

PM7_COSMO_Area_square_ang 398.06

PM7_COSMO_Volue_cubic_ang 462.27

PM7_Electron_Affinity_ev -1.065

PM7_Ionization_Energy_ev 5.445

PM7_Energy_Gap_ev 6.51

PM7_Global_Hardness_ev 3.255

PM7_Global_Softness_ev 0.30721966205837176

PM7_Chemical_Potential_ev -2.19

PM7_Electronigativity_ev 2.19

PM7_Back_Donation_Energy_ev -0.81375

PM7_Electrophilicity_ev 0.7367281105990784

OPENEYE_Name 6-[(2~{S},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-olate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(=O)C(C(O4)CO)O)O)[O-])O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H](C(=O)[C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI 1/C21H18O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,20-24,26-28,30H,6H2/p-1/fC21H17O11/h26h/q-1

InChI_3D 1S/C21H18O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,20-24,26-28,30H,6H2/t14-,17-,20-,21+/m1/s1

AuxInfo 1/1/N:1,2,3,13,4,21,5,10,11,15,8,14,9,20,6,7,19,12,16,18,17,32,27,28,23,22,31,29,24,30,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s7;s4d6;s2;s3d10;s6d7;;s5d13;s6s13;;s7;s16s17;s16;s19;s20;s8;d15;d16;s9s14;s17s20;s10;s11;s12;s18;s19;s21;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.8428,.2389,0;-1.5143,-.8772,0;-1.8576,.0676,0;-3.4883,-.525,0;-3.145,-1.4697,0;-3.1528,-3.2197,0;-.8675,1.5031,0;2.5998,-1.5032,0;-3.1844,1.1787,0;2.6052,1.5109,0;-2.1562,-1.6506,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-1.8601,1.8176,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-2.2934,2.067,0;-5.4377,-1.1471,0;-2.7253,-4.4716,0;

Duplicates ChEBI194218

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194218.sdf

Formula	C₂₁H₁₇O₁₁
MW	445.36
InChIKey	RNSACPUPPGOAKB-AGQZNCAWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.82
logP	0.0055
PSA	198.12
MR	107.669
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.47337
PM7_Total_Energy_ev	-6058.69656
PM7_Electronic_Energy_ev	-47650.91255
PM7_Dipole_Debye	11.50869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.445
PM7_LUMO_Energy_ev	1.065
PM7_COSMO_Area_square_ang	398.06
PM7_COSMO_Volue_cubic_ang	462.27
PM7_Electron_Affinity_ev	-1.065
PM7_Ionization_Energy_ev	5.445
PM7_Energy_Gap_ev	6.51
PM7_Global_Hardness_ev	3.255
PM7_Global_Softness_ev	0.30721966205837176
PM7_Chemical_Potential_ev	-2.19
PM7_Electronigativity_ev	2.19
PM7_Back_Donation_Energy_ev	-0.81375
PM7_Electrophilicity_ev	0.7367281105990784
OPENEYE_Name	6-[(2~{S},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-olate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(=O)C(C(O4)CO)O)O)[O-])O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H](C(=O)[C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
InChI	1/C21H18O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,20-24,26-28,30H,6H2/p-1/fC21H17O11/h26h/q-1
InChI_3D	1S/C21H18O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,20-24,26-28,30H,6H2/t14-,17-,20-,21+/m1/s1
AuxInfo	1/1/N:1,2,3,13,4,21,5,10,11,15,8,14,9,20,6,7,19,12,16,18,17,32,27,28,23,22,31,29,24,30,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s7;s4d6;s2;s3d10;s6d7;;s5d13;s6s13;;s7;s16s17;s16;s19;s20;s8;d15;d16;s9s14;s17s20;s10;s11;s12;s18;s19;s21;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.8428,.2389,0;-1.5143,-.8772,0;-1.8576,.0676,0;-3.4883,-.525,0;-3.145,-1.4697,0;-3.1528,-3.2197,0;-.8675,1.5031,0;2.5998,-1.5032,0;-3.1844,1.1787,0;2.6052,1.5109,0;-2.1562,-1.6506,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-1.8601,1.8176,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-2.2934,2.067,0;-5.4377,-1.1471,0;-2.7253,-4.4716,0;
Duplicates	ChEBI194218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194218.sdf