CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192703 (106263)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey QCDYOIZVELGOLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.1914

PSA 78.13

MR 89.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.41482

PM7_Total_Energy_ev -4196.88763

PM7_Electronic_Energy_ev -29548.35626

PM7_Dipole_Debye 5.59691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 335.43

PM7_COSMO_Volue_cubic_ang 367.39

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.0539054841057998

OPENEYE_Name 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC

InChI 1/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3

InChI_3D 1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,13,5,6,9,15,14,8,10,7,11,12,19,21,22,23,24,20/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;;;d15;s8s14;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;

Duplicates ChEBI192703

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192703.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192703.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192703.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	QCDYOIZVELGOLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.1914
PSA	78.13
MR	89.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.41482
PM7_Total_Energy_ev	-4196.88763
PM7_Electronic_Energy_ev	-29548.35626
PM7_Dipole_Debye	5.59691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	335.43
PM7_COSMO_Volue_cubic_ang	367.39
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.0539054841057998
OPENEYE_Name	5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC
InChI	1/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
InChI_3D	1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,13,5,6,9,15,14,8,10,7,11,12,19,21,22,23,24,20/E:(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;;;d15;s8s14;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;
Duplicates	ChEBI192703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192703.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192703.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192703.sdf