CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5973 (2599)

Formula C₂₀H₂₀O₁₁

MW 436.37

InChIKey MTQVPZUZBBTLNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.13

logP -0.4135

PSA 190.28

MR 105.17

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.348

PM7_Total_Energy_ev -5974.1425

PM7_Electronic_Energy_ev -48326.84923

PM7_Dipole_Debye 9.93407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 386.56

PM7_COSMO_Volue_cubic_ang 453.6

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.451957189216176

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

SMILES c1cc(c(c2c1c(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)c(OC)c(cc1)O

InChI 1/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3

InChI_3D 1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1

AuxInfo 1/0/N:19,1,2,3,20,4,9,10,7,18,6,5,13,17,11,16,15,8,12,14,30,24,25,21,29,26,28,27,31,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3s5;d4;s2;s3d6;d5s6;s8d9;s4s5;s6;s14;s15;s16;s17;;s18;d13;s7s8;s14s18;s9;s10;s11;s15;s16;s17;s20;s12s19;s1;s2;s3;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:.8679,.5079,0;;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;6.7315,.8768,0;6.0844,1.646,0;6.428,2.5851,0;7.4121,2.7629,0;8.0592,1.9937,0;1.7334,-3.0036,0;9.5793,1.1266,0;2.5985,1.5067,0;2.6038,-1.5046,0;7.7222,1.0467,0;-.8653,-1.507,0;6.0813,-1.5062,0;4.3398,1.5094,0;4.5694,2.5219,0;6.424,4.3351,0;8.9256,3.6413,0;10.4479,.6312,0;.8676,-2.5033,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;6.9013,.4065,0;5.7632,1.2628,0;5.9355,2.6718,0;7.2396,3.2322,0;8.3793,2.3778,0;1.9836,-2.5706,0;2.1664,-3.2537,0;1.4833,-3.4365,0;9.3315,.6923,0;9.827,1.5609,0;-.8645,-2.007,0;6.5146,-1.2566,0;3.9063,1.7586,0;4.5698,3.0219,0;5.9905,4.5841,0;8.9245,4.1413,0;10.4505,.1312,0;

Duplicates ChEBI5973

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5973.sdf

Formula	C₂₀H₂₀O₁₁
MW	436.37
InChIKey	MTQVPZUZBBTLNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.13
logP	-0.4135
PSA	190.28
MR	105.17
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.348
PM7_Total_Energy_ev	-5974.1425
PM7_Electronic_Energy_ev	-48326.84923
PM7_Dipole_Debye	9.93407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	386.56
PM7_COSMO_Volue_cubic_ang	453.6
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.451957189216176
OPENEYE_Name	1,3,6-trihydroxy-5-methoxy-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one
SMILES	c1cc(c(c2c1c(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)c(OC)c(cc1)O
InChI	1/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3
InChI_3D	1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1
AuxInfo	1/0/N:19,1,2,3,20,4,9,10,7,18,6,5,13,17,11,16,15,8,12,14,30,24,25,21,29,26,28,27,31,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3s5;d4;s2;s3d6;d5s6;s8d9;s4s5;s6;s14;s15;s16;s17;;s18;d13;s7s8;s14s18;s9;s10;s11;s15;s16;s17;s20;s12s19;s1;s2;s3;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;/rC:.8679,.5079,0;;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;6.7315,.8768,0;6.0844,1.646,0;6.428,2.5851,0;7.4121,2.7629,0;8.0592,1.9937,0;1.7334,-3.0036,0;9.5793,1.1266,0;2.5985,1.5067,0;2.6038,-1.5046,0;7.7222,1.0467,0;-.8653,-1.507,0;6.0813,-1.5062,0;4.3398,1.5094,0;4.5694,2.5219,0;6.424,4.3351,0;8.9256,3.6413,0;10.4479,.6312,0;.8676,-2.5033,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;6.9013,.4065,0;5.7632,1.2628,0;5.9355,2.6718,0;7.2396,3.2322,0;8.3793,2.3778,0;1.9836,-2.5706,0;2.1664,-3.2537,0;1.4833,-3.4365,0;9.3315,.6923,0;9.827,1.5609,0;-.8645,-2.007,0;6.5146,-1.2566,0;3.9063,1.7586,0;4.5698,3.0219,0;5.9905,4.5841,0;8.9245,4.1413,0;10.4505,.1312,0;
Duplicates	ChEBI5973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5973.sdf