CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6373 (2779)

Formula C₁₉H₁₈O₁₀

MW 406.35

InChIKey JUZGXATTXYZBGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.21

logP -0.4221

PSA 181.05

MR 98.6782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.72771

PM7_Total_Energy_ev -5529.48984

PM7_Electronic_Energy_ev -43929.03693

PM7_Dipole_Debye 3.24999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 363.97

PM7_COSMO_Volue_cubic_ang 428.76

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.7245504097342934

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

SMILES c1cc(cc2c1oc3c(c2=O)c(cc(c3C4C(C(C(C(O4)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1ccc(cc1c2=O)O)O

InChI 1/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2

InChI_3D 1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1

AuxInfo 1/0/N:2,1,3,4,19,10,5,11,12,8,18,6,7,13,17,16,15,9,14,29,23,24,25,20,28,27,26,21,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;s1d5;d6s7;s2d3;d4s6;s4d7;s5s6;s7;s14;s15;s16;s17;s18;d13;s8s9;s14s18;s10;s11;s12;s15;s16;s17;s19;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;;3.4735,.0022,0;1.7358,0,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;0,-1.0057,0;2.6012,.5067,0;.8673,-3.2533,0;1.857,-3.0771,0;2.4988,-3.844,0;2.1611,-4.7853,0;1.1714,-4.9614,0;-.3392,-5.8449,0;2.5985,1.5067,0;2.6038,-1.5046,0;.5195,-4.1964,0;6.0818,.5022,0;.8679,1.5079,0;-.8653,-1.507,0;2.7231,-2.5774,0;4.0166,-4.715,0;2.1656,-6.5353,0;-1.2024,-6.3497,0;4.3417,-2.0068,0;5.6486,-1.2558,0;4.3406,1.0094,0;-.4337,.2487,0;.3751,-3.1653,0;1.6856,-2.6074,0;2.82,-3.4608,0;2.6538,-4.8703,0;1.3441,-5.4307,0;-.5916,-5.4133,0;-.0868,-6.2765,0;6.0821,1.0022,0;.4349,1.7579,0;-.8645,-2.007,0;3.1561,-2.8275,0;4.449,-4.4639,0;2.5993,-6.7841,0;-1.6368,-6.1021,0;

Duplicates ChEBI6373

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6373.sdf

Formula	C₁₉H₁₈O₁₀
MW	406.35
InChIKey	JUZGXATTXYZBGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.21
logP	-0.4221
PSA	181.05
MR	98.6782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.72771
PM7_Total_Energy_ev	-5529.48984
PM7_Electronic_Energy_ev	-43929.03693
PM7_Dipole_Debye	3.24999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	363.97
PM7_COSMO_Volue_cubic_ang	428.76
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.7245504097342934
OPENEYE_Name	1,3,7-trihydroxy-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one
SMILES	c1cc(cc2c1oc3c(c2=O)c(cc(c3C4C(C(C(C(O4)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1ccc(cc1c2=O)O)O
InChI	1/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2
InChI_3D	1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1
AuxInfo	1/0/N:2,1,3,4,19,10,5,11,12,8,18,6,7,13,17,16,15,9,14,29,23,24,25,20,28,27,26,21,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;s1d5;d6s7;s2d3;d4s6;s4d7;s5s6;s7;s14;s15;s16;s17;s18;d13;s8s9;s14s18;s10;s11;s12;s15;s16;s17;s19;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;/rC:4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;;3.4735,.0022,0;1.7358,0,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;0,-1.0057,0;2.6012,.5067,0;.8673,-3.2533,0;1.857,-3.0771,0;2.4988,-3.844,0;2.1611,-4.7853,0;1.1714,-4.9614,0;-.3392,-5.8449,0;2.5985,1.5067,0;2.6038,-1.5046,0;.5195,-4.1964,0;6.0818,.5022,0;.8679,1.5079,0;-.8653,-1.507,0;2.7231,-2.5774,0;4.0166,-4.715,0;2.1656,-6.5353,0;-1.2024,-6.3497,0;4.3417,-2.0068,0;5.6486,-1.2558,0;4.3406,1.0094,0;-.4337,.2487,0;.3751,-3.1653,0;1.6856,-2.6074,0;2.82,-3.4608,0;2.6538,-4.8703,0;1.3441,-5.4307,0;-.5916,-5.4133,0;-.0868,-6.2765,0;6.0821,1.0022,0;.4349,1.7579,0;-.8645,-2.007,0;3.1561,-2.8275,0;4.449,-4.4639,0;2.5993,-6.7841,0;-1.6368,-6.1021,0;
Duplicates	ChEBI6373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6373.sdf