CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9159 (4126)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey LKMNXYDUQXAUCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.503

PSA 76.36

MR 100.38

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.42763

PM7_Total_Energy_ev -4790.66818

PM7_Electronic_Energy_ev -36617.20392

PM7_Dipole_Debye 3.30423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 380.24

PM7_COSMO_Volue_cubic_ang 424

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.815766768864973

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC

InChI 1/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

InChI_3D 1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

AuxInfo 1/0/N:16,17,18,20,19,1,2,3,13,4,5,15,8,14,9,7,10,6,12,11,21,23,24,25,27,26,22/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;;;;d15;s7s14;s8s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates ChEBI9159

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9159.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	LKMNXYDUQXAUCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.503
PSA	76.36
MR	100.38
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.42763
PM7_Total_Energy_ev	-4790.66818
PM7_Electronic_Energy_ev	-36617.20392
PM7_Dipole_Debye	3.30423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	380.24
PM7_COSMO_Volue_cubic_ang	424
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.815766768864973
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC
InChI	1/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
InChI_3D	1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
AuxInfo	1/0/N:16,17,18,20,19,1,2,3,13,4,5,15,8,14,9,7,10,6,12,11,21,23,24,25,27,26,22/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;;;;d15;s7s14;s8s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	ChEBI9159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9159.sdf