CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194069 (107407)

Formula C₁₈H₁₅O₈

MW 359.31

InChIKey JWXGGDYYTFLUNW-XJKXFKAJNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.66066

PM7_Total_Energy_ev -4775.94031

PM7_Electronic_Energy_ev -34263.05489

PM7_Dipole_Debye 8.54275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.241

PM7_LUMO_Energy_ev 2.654

PM7_COSMO_Area_square_ang 349.43

PM7_COSMO_Volue_cubic_ang 381.79

PM7_Electron_Affinity_ev -2.654

PM7_Ionization_Energy_ev 4.241

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -0.7935

PM7_Electronigativity_ev 0.7935

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 0.09131867295141406

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-7-methoxy-4-oxo-chromen-3-olate

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

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

InChI 1/C18H16O8/c1-23-9-6-10(19)14-11(7-9)26-18(17(22)16(14)21)8-4-12(24-2)15(20)13(5-8)25-3/h4-7,19-20,22H,1-3H3/p-1/fC18H15O8/h22h/q-1

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

AuxInfo 1/1/N:18,16,17,1,2,4,3,5,10,11,7,8,9,6,12,14,15,13,22,23,20,19,26,24,25,21/E:(2,3)(4,5)(12,13)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;s15;d14;s7s13;s11;s12;s8s16;s9s17;s10s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;4.3488,4.5014,0;7.8117,1.4882,0;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;6.9563,3.5005,0;

Duplicates ChEBI194069

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194069.sdf

Formula	C₁₈H₁₅O₈
MW	359.31
InChIKey	JWXGGDYYTFLUNW-XJKXFKAJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.66066
PM7_Total_Energy_ev	-4775.94031
PM7_Electronic_Energy_ev	-34263.05489
PM7_Dipole_Debye	8.54275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.241
PM7_LUMO_Energy_ev	2.654
PM7_COSMO_Area_square_ang	349.43
PM7_COSMO_Volue_cubic_ang	381.79
PM7_Electron_Affinity_ev	-2.654
PM7_Ionization_Energy_ev	4.241
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-0.7935
PM7_Electronigativity_ev	0.7935
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	0.09131867295141406
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-7-methoxy-4-oxo-chromen-3-olate
SMILES	c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-]
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(OC)c(c(c1)OC)O
InChI	1/C18H16O8/c1-23-9-6-10(19)14-11(7-9)26-18(17(22)16(14)21)8-4-12(24-2)15(20)13(5-8)25-3/h4-7,19-20,22H,1-3H3/p-1/fC18H15O8/h22h/q-1
InChI_3D	1S/C18H16O8/c1-23-9-6-10(19)14-11(7-9)26-18(17(22)16(14)21)8-4-12(24-2)15(20)13(5-8)25-3/h4-7,19-20,22H,1-3H3
AuxInfo	1/1/N:18,16,17,1,2,4,3,5,10,11,7,8,9,6,12,14,15,13,22,23,20,19,26,24,25,21/E:(2,3)(4,5)(12,13)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;s15;d14;s7s13;s11;s12;s8s16;s9s17;s10s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;4.3488,4.5014,0;7.8117,1.4882,0;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;6.9563,3.5005,0;
Duplicates	ChEBI194069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194069.sdf