CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9061 (4082)

Formula C₁₉H₁₈O₈

MW 374.35

InChIKey GMQFOKBGMKVUQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.9056

PSA 107.59

MR 97.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.5741

PM7_Total_Energy_ev -4936.46104

PM7_Electronic_Energy_ev -38722.07453

PM7_Dipole_Debye 6.58329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 358.31

PM7_COSMO_Volue_cubic_ang 420.54

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 2.9852446949602123

OPENEYE_Name 5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one

SMILES c1cc(c(c(c1)OC)c2cc(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)O

Canonical_SMILES COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)O

InChI 1/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3

InChI_3D 1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3

AuxInfo 1/0/N:16,18,17,19,1,2,3,13,7,15,8,14,5,4,9,6,11,10,12,22,20,23,24,26,25,27,21/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s6;d9;d10s11;;s5d13;s4s13;;;;;d15;s6s14;s7;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:6.079,2.5076,0;5.2112,3.0046,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;5.2124,.9942,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0794,-.5053,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4784,3.0073,0;.8675,-1.4978,0;5.213,-.0058,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;6.5115,2.7585,0;5.2109,3.5046,0;6.5135,1.254,0;3.9084,-.2548,0;5.8296,-.9384,0;6.3291,-.0721,0;6.5125,-.755,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.0451,2.7577,0;1.3004,-1.748,0;

Duplicates ChEBI9061

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9061.sdf

Formula	C₁₉H₁₈O₈
MW	374.35
InChIKey	GMQFOKBGMKVUQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.9056
PSA	107.59
MR	97.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.5741
PM7_Total_Energy_ev	-4936.46104
PM7_Electronic_Energy_ev	-38722.07453
PM7_Dipole_Debye	6.58329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	358.31
PM7_COSMO_Volue_cubic_ang	420.54
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	2.9852446949602123
OPENEYE_Name	5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one
SMILES	c1cc(c(c(c1)OC)c2cc(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)O
Canonical_SMILES	COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)O
InChI	1/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
InChI_3D	1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
AuxInfo	1/0/N:16,18,17,19,1,2,3,13,7,15,8,14,5,4,9,6,11,10,12,22,20,23,24,26,25,27,21/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s6;d9;d10s11;;s5d13;s4s13;;;;;d15;s6s14;s7;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:6.079,2.5076,0;5.2112,3.0046,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;5.2124,.9942,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0794,-.5053,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4784,3.0073,0;.8675,-1.4978,0;5.213,-.0058,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;6.5115,2.7585,0;5.2109,3.5046,0;6.5135,1.254,0;3.9084,-.2548,0;5.8296,-.9384,0;6.3291,-.0721,0;6.5125,-.755,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.0451,2.7577,0;1.3004,-1.748,0;
Duplicates	ChEBI9061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9061.sdf