CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186068 (100629)

Formula C₂₀H₂₀O₉

MW 404.37

InChIKey PUQUTQSJJJMRPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.9142

PSA 116.82

MR 104.426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.39843

PM7_Total_Energy_ev -5380.87415

PM7_Electronic_Energy_ev -42414.86991

PM7_Dipole_Debye 4.94463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 394.11

PM7_COSMO_Volue_cubic_ang 442.9

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.926661731207289

OPENEYE_Name 6-hydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)-3,5,7-trimethoxy-chromen-4-one

SMILES c1c(cc(c(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(c(c3OC)O)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O

InChI 1/C20H20O9/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3

InChI_3D 1S/C20H20O9/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3

AuxInfo 1/0/N:17,16,19,18,20,1,2,3,4,7,6,9,8,5,11,14,13,12,10,15,23,24,21,26,25,28,27,29,22/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d9s10;d7s8;s4;s5;d13s14;;;;;;d14;s6s13;s7;s11;s8s16;s9s17;s10s18;s12s19;s15s20;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;;6.7384,2.876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.4621,1.8617,0;-1.732,1.0005,0;.0012,-1.9973,0;7.6079,4.374,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.8655,4.3755,0;-1.5143,-.8772,0;7.5935,1.3663,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6056,3.374,0;4.3408,-.5059,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;5.4323,4.6252,0;-1.5136,-1.3772,0;

Duplicates ChEBI186068

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186068.sdf

Formula	C₂₀H₂₀O₉
MW	404.37
InChIKey	PUQUTQSJJJMRPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.9142
PSA	116.82
MR	104.426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.39843
PM7_Total_Energy_ev	-5380.87415
PM7_Electronic_Energy_ev	-42414.86991
PM7_Dipole_Debye	4.94463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	394.11
PM7_COSMO_Volue_cubic_ang	442.9
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.926661731207289
OPENEYE_Name	6-hydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)-3,5,7-trimethoxy-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(c(c3OC)O)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O
InChI	1/C20H20O9/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3
InChI_3D	1S/C20H20O9/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3
AuxInfo	1/0/N:17,16,19,18,20,1,2,3,4,7,6,9,8,5,11,14,13,12,10,15,23,24,21,26,25,28,27,29,22/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d9s10;d7s8;s4;s5;d13s14;;;;;;d14;s6s13;s7;s11;s8s16;s9s17;s10s18;s12s19;s15s20;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;;6.7384,2.876,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.4621,1.8617,0;-1.732,1.0005,0;.0012,-1.9973,0;7.6079,4.374,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.8655,4.3755,0;-1.5143,-.8772,0;7.5935,1.3663,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6056,3.374,0;4.3408,-.5059,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.1079,4.3751,0;8.1079,4.3728,0;7.6091,4.874,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;5.4323,4.6252,0;-1.5136,-1.3772,0;
Duplicates	ChEBI186068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186068.sdf