CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190878 (104762)

Formula C₁₉H₁₈O₈

MW 374.35

InChIKey PIUSRRUXGNYCSS-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 1.81

logP 2.9056

PSA 107.59

MR 97.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.52846

PM7_Total_Energy_ev -4936.27276

PM7_Electronic_Energy_ev -38171.90332

PM7_Dipole_Debye 4.74831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 363.06

PM7_COSMO_Volue_cubic_ang 413.86

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.109113154533844

OPENEYE_Name 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)OC)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:19,17,16,18,1,2,3,4,5,8,6,14,9,13,7,15,11,10,12,22,20,23,27,25,24,26,21/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s3d4;s6;s7;d9;d10s11;s5;s6;d13s14;;;;;d14;s7s13;s8;s9;s10s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.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;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;

Duplicates ChEBI190878

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190878.sdf

Formula	C₁₉H₁₈O₈
MW	374.35
InChIKey	PIUSRRUXGNYCSS-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	1.81
logP	2.9056
PSA	107.59
MR	97.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.52846
PM7_Total_Energy_ev	-4936.27276
PM7_Electronic_Energy_ev	-38171.90332
PM7_Dipole_Debye	4.74831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	363.06
PM7_COSMO_Volue_cubic_ang	413.86
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.109113154533844
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)OC)OC)OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(cc1)O
InChI	1/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3
InChI_3D	1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3
AuxInfo	1/0/N:19,17,16,18,1,2,3,4,5,8,6,14,9,13,7,15,11,10,12,22,20,23,27,25,24,26,21/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s3d4;s6;s7;d9;d10s11;s5;s6;d13s14;;;;;d14;s7s13;s8;s9;s10s16;s11s17;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.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;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;
Duplicates	ChEBI190878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190878.sdf