CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193406 (106749)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey PDQBGPYEIJEFRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.608

PSA 129.59

MR 93.962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.15819

PM7_Total_Energy_ev -4787.82122

PM7_Electronic_Energy_ev -35001.69089

PM7_Dipole_Debye 2.0153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 349.7

PM7_COSMO_Volue_cubic_ang 384.97

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.2891242399801466

OPENEYE_Name 2-(3,5-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-3-methoxy-6-methyl-chromen-4-one

SMILES c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)cc(c(c3O)C)O)OC

Canonical_SMILES COc1c(O)cc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)C

InChI 1/C18H16O8/c1-7-9(19)6-12-13(14(7)22)15(23)18(25-3)16(26-12)8-4-10(20)17(24-2)11(21)5-8/h4-6,19-22H,1-3H3

InChI_3D 1S/C18H16O8/c1-7-9(19)6-12-13(14(7)22)15(23)18(25-3)16(26-12)8-4-10(20)17(24-2)11(21)5-8/h4-6,19-22H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,6,4,10,8,9,7,5,11,14,13,12,15,23,21,22,24,19,25,26,20/E:(4,5)(10,11)(20,21)/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;;d3s5;s1;d2;s3d6;d5s6;d8s9;s4;s5;d13s14;s6;;;d14;s7s13;s8;s9;s10;s11;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9404,.4928,0;5.648,4.2522,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI193406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193406.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	PDQBGPYEIJEFRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.608
PSA	129.59
MR	93.962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.15819
PM7_Total_Energy_ev	-4787.82122
PM7_Electronic_Energy_ev	-35001.69089
PM7_Dipole_Debye	2.0153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	349.7
PM7_COSMO_Volue_cubic_ang	384.97
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.2891242399801466
OPENEYE_Name	2-(3,5-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-3-methoxy-6-methyl-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)cc(c(c3O)C)O)OC
Canonical_SMILES	COc1c(O)cc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)C
InChI	1/C18H16O8/c1-7-9(19)6-12-13(14(7)22)15(23)18(25-3)16(26-12)8-4-10(20)17(24-2)11(21)5-8/h4-6,19-22H,1-3H3
InChI_3D	1S/C18H16O8/c1-7-9(19)6-12-13(14(7)22)15(23)18(25-3)16(26-12)8-4-10(20)17(24-2)11(21)5-8/h4-6,19-22H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,6,4,10,8,9,7,5,11,14,13,12,15,23,21,22,24,19,25,26,20/E:(4,5)(10,11)(20,21)/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;;d3s5;s1;d2;s3d6;d5s6;d8s9;s4;s5;d13s14;s6;;;d14;s7s13;s8;s9;s10;s11;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9404,.4928,0;5.648,4.2522,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI193406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193406.sdf