CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186088 (100652)

Formula C₁₉H₁₈O₈

MW 374.35

InChIKey ZRHJGHLGUZCYOO-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 -245.96812

PM7_Total_Energy_ev -4936.99425

PM7_Electronic_Energy_ev -37479.24381

PM7_Dipole_Debye 5.94276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 363.74

PM7_COSMO_Volue_cubic_ang 414.71

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 3.3211497817388143

OPENEYE_Name 5-hydroxy-2-(3-hydroxy-2,4,5-trimethoxy-phenyl)-7-methoxy-chromen-4-one

SMILES c1c(c(c(c(c1OC)OC)O)OC)c2cc(=O)c3c(o2)cc(cc3O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1OC)O)OC

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

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

AuxInfo 1/0/N:17,16,18,19,3,2,1,13,8,4,9,15,14,6,7,5,11,10,12,22,20,23,25,24,26,27,21/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2d3;s3d5;s4;d10;d7s11;;s4d13;s5s13;;;;;d15;s6s14;s9;s11;s7s16;s8s17;s10s18;s12s19;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;4.344,2.5014,0;5.2157,3.002,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.5853,-.3856,0;-1.732,1.0005,0;3.4793,4.0022,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;7.5906,.6144,0;-.8675,1.5031,0;3.4784,3.0022,0;6.9552,3.0005,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.0853,-.3829,0;8.0853,-.3882,0;7.5827,-.8856,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.9793,4.0017,0;2.9793,4.0026,0;3.4798,4.5022,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;1.3004,-1.748,0;5.648,4.2522,0;

Duplicates ChEBI186088

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186088.sdf

Formula	C₁₉H₁₈O₈
MW	374.35
InChIKey	ZRHJGHLGUZCYOO-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	-245.96812
PM7_Total_Energy_ev	-4936.99425
PM7_Electronic_Energy_ev	-37479.24381
PM7_Dipole_Debye	5.94276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	363.74
PM7_COSMO_Volue_cubic_ang	414.71
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	3.3211497817388143
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-2,4,5-trimethoxy-phenyl)-7-methoxy-chromen-4-one
SMILES	c1c(c(c(c(c1OC)OC)O)OC)c2cc(=O)c3c(o2)cc(cc3O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1OC)O)OC
InChI	1/C19H18O8/c1-23-9-5-11(20)16-12(21)8-13(27-14(16)6-9)10-7-15(24-2)19(26-4)17(22)18(10)25-3/h5-8,20,22H,1-4H3
InChI_3D	1S/C19H18O8/c1-23-9-5-11(20)16-12(21)8-13(27-14(16)6-9)10-7-15(24-2)19(26-4)17(22)18(10)25-3/h5-8,20,22H,1-4H3
AuxInfo	1/0/N:17,16,18,19,3,2,1,13,8,4,9,15,14,6,7,5,11,10,12,22,20,23,25,24,26,27,21/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s5;s1;s2d3;s3d5;s4;d10;d7s11;;s4d13;s5s13;;;;;d15;s6s14;s9;s11;s7s16;s8s17;s10s18;s12s19;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;4.344,2.5014,0;5.2157,3.002,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.5853,-.3856,0;-1.732,1.0005,0;3.4793,4.0022,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;7.5906,.6144,0;-.8675,1.5031,0;3.4784,3.0022,0;6.9552,3.0005,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.0853,-.3829,0;8.0853,-.3882,0;7.5827,-.8856,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.9793,4.0017,0;2.9793,4.0026,0;3.4798,4.5022,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;1.3004,-1.748,0;5.648,4.2522,0;
Duplicates	ChEBI186088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186088.sdf