CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193451 (106791)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey LFABZSAUYVWSLG-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.1968

PSA 89.13

MR 89.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.16097

PM7_Total_Energy_ev -4197.5539

PM7_Electronic_Energy_ev -29770.06511

PM7_Dipole_Debye 3.96348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 332.36

PM7_COSMO_Volue_cubic_ang 363.74

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.773222434428317

OPENEYE_Name 5-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-8-methyl-chromen-4-one

SMILES c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2C)OC

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

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

AuxInfo 1/0/N:16,18,17,1,2,3,4,13,7,5,14,9,11,12,10,6,15,8,21,22,19,24,23,20/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;s7;;;d15;s8s13;s9;s11;s10s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9371,-2.0191,0;.8675,-1.4978,0;6.9528,-.0115,0;-1.5182,1.8762,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;6.9336,-2.5191,0;1.3004,-1.748,0;

Duplicates ChEBI193451

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193451.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	LFABZSAUYVWSLG-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.1968
PSA	89.13
MR	89.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.16097
PM7_Total_Energy_ev	-4197.5539
PM7_Electronic_Energy_ev	-29770.06511
PM7_Dipole_Debye	3.96348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	332.36
PM7_COSMO_Volue_cubic_ang	363.74
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.773222434428317
OPENEYE_Name	5-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-8-methyl-chromen-4-one
SMILES	c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2C)OC
InChI	1/C18H16O6/c1-9-14(22-2)7-13(20)16-17(21)11(8-24-18(9)16)10-4-5-12(19)15(6-10)23-3/h4-8,19-20H,1-3H3
InChI_3D	1S/C18H16O6/c1-9-14(22-2)7-13(20)16-17(21)11(8-24-18(9)16)10-4-5-12(19)15(6-10)23-3/h4-8,19-20H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,3,4,13,7,5,14,9,11,12,10,6,15,8,21,22,19,24,23,20/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;s7;;;d15;s8s13;s9;s11;s10s17;s12s18;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9371,-2.0191,0;.8675,-1.4978,0;6.9528,-.0115,0;-1.5182,1.8762,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;6.9336,-2.5191,0;1.3004,-1.748,0;
Duplicates	ChEBI193451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193451.sdf