CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194074 (107412)

Formula C₁₇H₁₃O₆

MW 313.29

InChIKey RJCJVIFSIXKSAH-OCATXKJRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.8884

PSA 89.13

MR 84.95

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.06161

PM7_Total_Energy_ev -4036.00935

PM7_Electronic_Energy_ev -27507.27264

PM7_Dipole_Debye 20.00504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.613

PM7_LUMO_Energy_ev 1.924

PM7_COSMO_Area_square_ang 313.92

PM7_COSMO_Volue_cubic_ang 341.4

PM7_Electron_Affinity_ev -1.924

PM7_Ionization_Energy_ev 4.613

PM7_Energy_Gap_ev 6.537

PM7_Global_Hardness_ev 3.2685

PM7_Global_Softness_ev 0.30595074193054916

PM7_Chemical_Potential_ev -1.3445

PM7_Electronigativity_ev 1.3445

PM7_Back_Donation_Energy_ev -0.817125

PM7_Electrophilicity_ev 0.2765305568303503

OPENEYE_Name 5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC)O

InChI 1/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3/p-1/fC17H13O6/h18h/q-1

InChI_3D 1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3

AuxInfo 1/1/N:16,17,1,2,3,4,6,5,7,9,11,12,10,8,14,13,15,18,21,19,22,23,20/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;s3d4;d6s8;s7;s8;d13s14;;;s9;d14;s10s13;s12;s11s16;s15s17;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;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 ChEBI194074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194074.sdf

Formula	C₁₇H₁₃O₆
MW	313.29
InChIKey	RJCJVIFSIXKSAH-OCATXKJRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.8884
PSA	89.13
MR	84.95
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.06161
PM7_Total_Energy_ev	-4036.00935
PM7_Electronic_Energy_ev	-27507.27264
PM7_Dipole_Debye	20.00504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.613
PM7_LUMO_Energy_ev	1.924
PM7_COSMO_Area_square_ang	313.92
PM7_COSMO_Volue_cubic_ang	341.4
PM7_Electron_Affinity_ev	-1.924
PM7_Ionization_Energy_ev	4.613
PM7_Energy_Gap_ev	6.537
PM7_Global_Hardness_ev	3.2685
PM7_Global_Softness_ev	0.30595074193054916
PM7_Chemical_Potential_ev	-1.3445
PM7_Electronigativity_ev	1.3445
PM7_Back_Donation_Energy_ev	-0.817125
PM7_Electrophilicity_ev	0.2765305568303503
OPENEYE_Name	5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)[O-])OC)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3/p-1/fC17H13O6/h18h/q-1
InChI_3D	1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3
AuxInfo	1/1/N:16,17,1,2,3,4,6,5,7,9,11,12,10,8,14,13,15,18,21,19,22,23,20/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;s3d4;d6s8;s7;s8;d13s14;;;s9;d14;s10s13;s12;s11s16;s15s17;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;4.3381,-1.5059,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;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	ChEBI194074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194074.sdf