CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185171 (99830)

Formula C₂₀H₂₀O₈

MW 388.37

InChIKey UQKOTVMFJYMJEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.2086

PSA 96.59

MR 102.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.52217

PM7_Total_Energy_ev -5086.40541

PM7_Electronic_Energy_ev -40018.5578

PM7_Dipole_Debye 7.59035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 382.34

PM7_COSMO_Volue_cubic_ang 439.9

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 3.146887779648785

OPENEYE_Name 5-hydroxy-7-methoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one

SMILES c1c(c(c(c(c1OC)OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1OC)OC)OC

InChI 1/C20H20O8/c1-23-10-6-12(21)17-13(22)9-14(28-15(17)7-10)11-8-16(24-2)19(26-4)20(27-5)18(11)25-3/h6-9,21H,1-5H3

InChI_3D 1S/C20H20O8/c1-23-10-6-12(21)17-13(22)9-14(28-15(17)7-10)11-8-16(24-2)19(26-4)20(27-5)18(11)25-3/h6-9,21H,1-5H3

AuxInfo 1/0/N:17,16,18,19,20,3,2,1,13,8,4,9,15,14,6,7,5,10,11,12,23,21,25,24,26,27,28,22/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2d3;s3d5;s4;d7;d10s11;;s4d13;s5s13;;;;;;d15;s6s14;s9;s7s16;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:5.2102,1.0006,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0796,1.4948,0;0,1.0057,0;.868,-.4978,0;4.3484,2.5066,0;6.0834,2.5,0;5.2178,3.011,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8116,1.4857,0;-1.732,1.0005,0;1.9671,2.8836,0;6.9595,3.9941,0;4.3575,4.5142,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.943,.9903,0;-.8675,1.5031,0;2.8336,3.3828,0;6.9528,2.9942,0;5.2216,4.011,0;5.2083,.5006,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.5639,1.9201,0;8.0593,1.0514,0;8.2459,1.7335,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.7175,3.3168,0;2.2168,2.4503,0;1.5339,2.6339,0;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;4.1058,4.0822,0;4.6091,4.9463,0;3.9254,4.7659,0;1.3004,-1.748,0;

Duplicates ChEBI185171

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185171.sdf

Formula	C₂₀H₂₀O₈
MW	388.37
InChIKey	UQKOTVMFJYMJEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.2086
PSA	96.59
MR	102.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.52217
PM7_Total_Energy_ev	-5086.40541
PM7_Electronic_Energy_ev	-40018.5578
PM7_Dipole_Debye	7.59035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	382.34
PM7_COSMO_Volue_cubic_ang	439.9
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	3.146887779648785
OPENEYE_Name	5-hydroxy-7-methoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
SMILES	c1c(c(c(c(c1OC)OC)OC)OC)c2cc(=O)c3c(o2)cc(cc3O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1OC)OC)OC
InChI	1/C20H20O8/c1-23-10-6-12(21)17-13(22)9-14(28-15(17)7-10)11-8-16(24-2)19(26-4)20(27-5)18(11)25-3/h6-9,21H,1-5H3
InChI_3D	1S/C20H20O8/c1-23-10-6-12(21)17-13(22)9-14(28-15(17)7-10)11-8-16(24-2)19(26-4)20(27-5)18(11)25-3/h6-9,21H,1-5H3
AuxInfo	1/0/N:17,16,18,19,20,3,2,1,13,8,4,9,15,14,6,7,5,10,11,12,23,21,25,24,26,27,28,22/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2d3;s3d5;s4;d7;d10s11;;s4d13;s5s13;;;;;;d15;s6s14;s9;s7s16;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:5.2102,1.0006,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0796,1.4948,0;0,1.0057,0;.868,-.4978,0;4.3484,2.5066,0;6.0834,2.5,0;5.2178,3.011,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8116,1.4857,0;-1.732,1.0005,0;1.9671,2.8836,0;6.9595,3.9941,0;4.3575,4.5142,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.943,.9903,0;-.8675,1.5031,0;2.8336,3.3828,0;6.9528,2.9942,0;5.2216,4.011,0;5.2083,.5006,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.5639,1.9201,0;8.0593,1.0514,0;8.2459,1.7335,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.7175,3.3168,0;2.2168,2.4503,0;1.5339,2.6339,0;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;4.1058,4.0822,0;4.6091,4.9463,0;3.9254,4.7659,0;1.3004,-1.748,0;
Duplicates	ChEBI185171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185171.sdf