CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185929 (100510)

Formula C₂₀H₂₀O₈

MW 388.37

InChIKey ISPSTOKDVQHMIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.2086

PSA 96.59

MR 102.403

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.63094

PM7_Total_Energy_ev -5086.36352

PM7_Electronic_Energy_ev -40124.28269

PM7_Dipole_Debye 7.50466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 385.34

PM7_COSMO_Volue_cubic_ang 434.63

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.657638902498775

OPENEYE_Name 5-hydroxy-3,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one

SMILES c1c(c(cc(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(cc1OC)OC

InChI 1/C20H20O8/c1-23-10-6-12(21)17-16(7-10)28-19(20(27-5)18(17)22)11-8-14(25-3)15(26-4)9-13(11)24-2/h6-9,21H,1-5H3

InChI_3D 1S/C20H20O8/c1-23-10-6-12(21)17-16(7-10)28-19(20(27-5)18(17)22)11-8-14(25-3)15(26-4)9-13(11)24-2/h6-9,21H,1-5H3

AuxInfo 1/0/N:17,18,16,19,20,3,2,1,4,9,5,11,10,8,12,7,6,14,13,15,23,21,25,26,24,27,28,22/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;;;;d14;s7s13;s11;s8s16;s9s17;s10s18;s12s19;s15s20;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:4.344,2.5014,0;.868,1.5138,0;;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;-1.732,1.0005,0;6.0684,-.5064,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;-.8675,1.5031,0;5.2042,-.0032,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;6.5114,1.2451,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.8167,-.9385,0;6.32,-.0744,0;6.5004,-.7581,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.3004,-1.748,0;

Duplicates ChEBI185929

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185929.sdf

Formula	C₂₀H₂₀O₈
MW	388.37
InChIKey	ISPSTOKDVQHMIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.2086
PSA	96.59
MR	102.403
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.63094
PM7_Total_Energy_ev	-5086.36352
PM7_Electronic_Energy_ev	-40124.28269
PM7_Dipole_Debye	7.50466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	385.34
PM7_COSMO_Volue_cubic_ang	434.63
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.657638902498775
OPENEYE_Name	5-hydroxy-3,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(c(cc(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(cc1OC)OC
InChI	1/C20H20O8/c1-23-10-6-12(21)17-16(7-10)28-19(20(27-5)18(17)22)11-8-14(25-3)15(26-4)9-13(11)24-2/h6-9,21H,1-5H3
InChI_3D	1S/C20H20O8/c1-23-10-6-12(21)17-16(7-10)28-19(20(27-5)18(17)22)11-8-14(25-3)15(26-4)9-13(11)24-2/h6-9,21H,1-5H3
AuxInfo	1/0/N:17,18,16,19,20,3,2,1,4,9,5,11,10,8,12,7,6,14,13,15,23,21,25,26,24,27,28,22/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;;;;d14;s7s13;s11;s8s16;s9s17;s10s18;s12s19;s15s20;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:4.344,2.5014,0;.868,1.5138,0;;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;-1.732,1.0005,0;6.0684,-.5064,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;-.8675,1.5031,0;5.2042,-.0032,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;6.5114,1.2451,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;5.8167,-.9385,0;6.32,-.0744,0;6.5004,-.7581,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.3004,-1.748,0;
Duplicates	ChEBI185929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185929.sdf