CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188232 (102586)

Formula C₂₀H₁₈O₉

MW 402.36

InChIKey MRWINNLHVMLDLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.9287

PSA 105.82

MR 101.974

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.71658

PM7_Total_Energy_ev -5353.20689

PM7_Electronic_Energy_ev -42534.2691

PM7_Dipole_Debye 3.31954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 376.52

PM7_COSMO_Volue_cubic_ang 432.23

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.934952843840443

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-chromen-4-one

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)c(c(c(c4OC)OC)O)OC)OC)OCO2

Canonical_SMILES COc1c(oc2c(c1=O)c(OC)c(c(c2OC)O)OC)c1ccc2c(c1)OCO2

InChI 1/C20H18O9/c1-23-16-12-13(21)18(24-2)15(9-5-6-10-11(7-9)28-8-27-10)29-17(12)20(26-4)14(22)19(16)25-3/h5-7,22H,8H2,1-4H3

InChI_3D 1S/C20H18O9/c1-23-16-12-13(21)18(24-2)15(9-5-6-10-11(7-9)28-8-27-10)29-17(12)20(26-4)14(22)19(16)25-3/h5-7,22H,8H2,1-4H3

AuxInfo 1/0/N:17,20,19,18,1,2,3,16,4,6,7,5,14,11,13,9,8,15,12,10,21,25,26,29,28,27,23,24,22/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s2;s3d6;d5;s5;s8;d10;d9s11;s4;s5;d13s14;;;;;;d14;s8s13;s6s16;s7s16;s11;s9s17;s10s18;s12s19;s15s20;s1;s2;s3;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:4.3483,2.5072,0;5.2182,3.0118,0;5.2107,1.0002,0;4.3446,1.5014,0;1.736,-.0012,0;6.0843,2.5007,0;6.0806,1.4936,0;1.7374,1.0057,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6322,1.9913,0;.0012,-1.9973,0;.0014,3.0135,0;-1.732,-.0025,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.0433,2.8081,0;7.0372,1.1787,0;-1.5182,1.8762,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9155,2.7575,0;5.2201,3.5118,0;5.2086,.5002,0;8.005,2.3245,0;8.0026,1.6554,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-1.9504,1.6249,0;

Duplicates ChEBI188232

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188232.sdf

Formula	C₂₀H₁₈O₉
MW	402.36
InChIKey	MRWINNLHVMLDLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.9287
PSA	105.82
MR	101.974
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.71658
PM7_Total_Energy_ev	-5353.20689
PM7_Electronic_Energy_ev	-42534.2691
PM7_Dipole_Debye	3.31954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	376.52
PM7_COSMO_Volue_cubic_ang	432.23
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.934952843840443
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,5,6,8-tetramethoxy-chromen-4-one
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)c(c(c(c4OC)OC)O)OC)OC)OCO2
Canonical_SMILES	COc1c(oc2c(c1=O)c(OC)c(c(c2OC)O)OC)c1ccc2c(c1)OCO2
InChI	1/C20H18O9/c1-23-16-12-13(21)18(24-2)15(9-5-6-10-11(7-9)28-8-27-10)29-17(12)20(26-4)14(22)19(16)25-3/h5-7,22H,8H2,1-4H3
InChI_3D	1S/C20H18O9/c1-23-16-12-13(21)18(24-2)15(9-5-6-10-11(7-9)28-8-27-10)29-17(12)20(26-4)14(22)19(16)25-3/h5-7,22H,8H2,1-4H3
AuxInfo	1/0/N:17,20,19,18,1,2,3,16,4,6,7,5,14,11,13,9,8,15,12,10,21,25,26,29,28,27,23,24,22/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s2;s3d6;d5;s5;s8;d10;d9s11;s4;s5;d13s14;;;;;;d14;s8s13;s6s16;s7s16;s11;s9s17;s10s18;s12s19;s15s20;s1;s2;s3;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:4.3483,2.5072,0;5.2182,3.0118,0;5.2107,1.0002,0;4.3446,1.5014,0;1.736,-.0012,0;6.0843,2.5007,0;6.0806,1.4936,0;1.7374,1.0057,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.6322,1.9913,0;.0012,-1.9973,0;.0014,3.0135,0;-1.732,-.0025,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.0433,2.8081,0;7.0372,1.1787,0;-1.5182,1.8762,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9155,2.7575,0;5.2201,3.5118,0;5.2086,.5002,0;8.005,2.3245,0;8.0026,1.6554,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-1.9504,1.6249,0;
Duplicates	ChEBI188232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188232.sdf