CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194217 (107500)

Formula C₁₉H₁₅O₁₁

MW 419.32

InChIKey BCCQEDNNRWQNFZ-RONGBFQJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 9

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 -2.35

logP -0.5083

PSA 198.12

MR 99.7394

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.58383

PM7_Total_Energy_ev -5786.43966

PM7_Electronic_Energy_ev -44467.66215

PM7_Dipole_Debye 8.45081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.506

PM7_LUMO_Energy_ev 1.34

PM7_COSMO_Area_square_ang 363.66

PM7_COSMO_Volue_cubic_ang 422.85

PM7_Electron_Affinity_ev -1.34

PM7_Ionization_Energy_ev 5.506

PM7_Energy_Gap_ev 6.846

PM7_Global_Hardness_ev 3.423

PM7_Global_Softness_ev 0.29214139643587494

PM7_Chemical_Potential_ev -2.083

PM7_Electronigativity_ev 2.083

PM7_Back_Donation_Energy_ev -0.85575

PM7_Electrophilicity_ev 0.6337845457201285

OPENEYE_Name 2-[(2~{S},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-2-yl]-1,6,7-trihydroxy-9-oxo-xanthen-3-olate

SMILES c1c2c(cc(c1O)O)oc3cc(c(c(c3c2=O)O)C4C(C(=O)C(C(O4)CO)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)c1c(o2)cc(c(c1)O)O

InChI 1/C19H16O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,18-23,25-26,28H,4H2/p-1/fC19H15O11/h23h/q-1

InChI_3D 1S/C19H16O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,18-23,25-26,28H,4H2/t11-,15-,18-,19+/m1/s1

AuxInfo 1/1/N:1,3,2,19,4,10,11,7,9,8,18,6,5,13,17,12,14,16,15,30,25,26,20,21,29,27,22,28,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHH/rB:;;d1;;;d2s6;s2d5;d3s4;s1;s3d10;s5d6;s4s5;;s6;s14s15;s14;s17;s18;s7;d13;d14;s8s9;s15s18;s10;s11;s12;s16;s17;s19;s1;s2;s3;s15;s16;s17;s18;s19;s19;s25;s26;s27;s28;s29;s30;/rC:4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4735,.0022,0;1.7358,0,0;;0,-1.0057,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;-2.8418,-.2513,0;-1.5181,.8705,0;-1.8573,-.0757,0;-3.4905,.5097,0;-3.1514,1.456,0;-3.1668,3.2059,0;-.8653,-1.507,0;2.5985,1.5067,0;-3.1792,-1.1927,0;2.6038,-1.5046,0;-2.1634,1.6412,0;6.0818,.5022,0;6.0813,-1.5062,0;.8679,1.5079,0;-1.8521,-1.8257,0;-5.0112,1.3758,0;-3.1757,4.2058,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.1971,1.2539,0;-1.3645,-.1606,0;-3.8093,.1245,0;-3.6444,1.5394,0;-2.6668,3.2103,0;-3.6668,3.2015,0;6.0821,1.0022,0;6.5146,-1.2566,0;.4349,1.7579,0;-2.2843,-2.077,0;-5.4427,1.1232,0;-2.7449,4.4597,0;

Duplicates ChEBI194217

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194217.sdf

Formula	C₁₉H₁₅O₁₁
MW	419.32
InChIKey	BCCQEDNNRWQNFZ-RONGBFQJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	9
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	-2.35
logP	-0.5083
PSA	198.12
MR	99.7394
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.58383
PM7_Total_Energy_ev	-5786.43966
PM7_Electronic_Energy_ev	-44467.66215
PM7_Dipole_Debye	8.45081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.506
PM7_LUMO_Energy_ev	1.34
PM7_COSMO_Area_square_ang	363.66
PM7_COSMO_Volue_cubic_ang	422.85
PM7_Electron_Affinity_ev	-1.34
PM7_Ionization_Energy_ev	5.506
PM7_Energy_Gap_ev	6.846
PM7_Global_Hardness_ev	3.423
PM7_Global_Softness_ev	0.29214139643587494
PM7_Chemical_Potential_ev	-2.083
PM7_Electronigativity_ev	2.083
PM7_Back_Donation_Energy_ev	-0.85575
PM7_Electrophilicity_ev	0.6337845457201285
OPENEYE_Name	2-[(2~{S},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-2-yl]-1,6,7-trihydroxy-9-oxo-xanthen-3-olate
SMILES	c1c2c(cc(c1O)O)oc3cc(c(c(c3c2=O)O)C4C(C(=O)C(C(O4)CO)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)c1c(o2)cc(c(c1)O)O
InChI	1/C19H16O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,18-23,25-26,28H,4H2/p-1/fC19H15O11/h23h/q-1
InChI_3D	1S/C19H16O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,18-23,25-26,28H,4H2/t11-,15-,18-,19+/m1/s1
AuxInfo	1/1/N:1,3,2,19,4,10,11,7,9,8,18,6,5,13,17,12,14,16,15,30,25,26,20,21,29,27,22,28,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHH/rB:;;d1;;;d2s6;s2d5;d3s4;s1;s3d10;s5d6;s4s5;;s6;s14s15;s14;s17;s18;s7;d13;d14;s8s9;s15s18;s10;s11;s12;s16;s17;s19;s1;s2;s3;s15;s16;s17;s18;s19;s19;s25;s26;s27;s28;s29;s30;/rC:4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4735,.0022,0;1.7358,0,0;;0,-1.0057,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;-2.8418,-.2513,0;-1.5181,.8705,0;-1.8573,-.0757,0;-3.4905,.5097,0;-3.1514,1.456,0;-3.1668,3.2059,0;-.8653,-1.507,0;2.5985,1.5067,0;-3.1792,-1.1927,0;2.6038,-1.5046,0;-2.1634,1.6412,0;6.0818,.5022,0;6.0813,-1.5062,0;.8679,1.5079,0;-1.8521,-1.8257,0;-5.0112,1.3758,0;-3.1757,4.2058,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.1971,1.2539,0;-1.3645,-.1606,0;-3.8093,.1245,0;-3.6444,1.5394,0;-2.6668,3.2103,0;-3.6668,3.2015,0;6.0821,1.0022,0;6.5146,-1.2566,0;.4349,1.7579,0;-2.2843,-2.077,0;-5.4427,1.1232,0;-2.7449,4.4597,0;
Duplicates	ChEBI194217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194217.sdf