CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194067 (107405)

Formula C₁₇H₁₃O₆

MW 313.29

InChIKey KZBAXKKOXPLOBX-VKRXWWQBNA-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 -213.0627

PM7_Total_Energy_ev -4035.85446

PM7_Electronic_Energy_ev -27143.91809

PM7_Dipole_Debye 9.42104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.074

PM7_LUMO_Energy_ev 2.763

PM7_COSMO_Area_square_ang 316.67

PM7_COSMO_Volue_cubic_ang 341.29

PM7_Electron_Affinity_ev -2.763

PM7_Ionization_Energy_ev 4.074

PM7_Energy_Gap_ev 6.837

PM7_Global_Hardness_ev 3.4185

PM7_Global_Softness_ev 0.292525961679099

PM7_Chemical_Potential_ev -0.6555

PM7_Electronigativity_ev 0.6555

PM7_Back_Donation_Energy_ev -0.854625

PM7_Electrophilicity_ev 0.06284631417288285

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

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

Canonical_SMILES COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)O

InChI 1/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3/p-1/fC17H13O6/h20h/q-1

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

AuxInfo 1/1/N:16,17,1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,21,19,18,22,23,20/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s15;d14;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s21;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;-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;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;

Duplicates ChEBI194067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194067.sdf

Formula	C₁₇H₁₃O₆
MW	313.29
InChIKey	KZBAXKKOXPLOBX-VKRXWWQBNA-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	-213.0627
PM7_Total_Energy_ev	-4035.85446
PM7_Electronic_Energy_ev	-27143.91809
PM7_Dipole_Debye	9.42104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.074
PM7_LUMO_Energy_ev	2.763
PM7_COSMO_Area_square_ang	316.67
PM7_COSMO_Volue_cubic_ang	341.29
PM7_Electron_Affinity_ev	-2.763
PM7_Ionization_Energy_ev	4.074
PM7_Energy_Gap_ev	6.837
PM7_Global_Hardness_ev	3.4185
PM7_Global_Softness_ev	0.292525961679099
PM7_Chemical_Potential_ev	-0.6555
PM7_Electronigativity_ev	0.6555
PM7_Back_Donation_Energy_ev	-0.854625
PM7_Electrophilicity_ev	0.06284631417288285
OPENEYE_Name	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-3-olate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)O
InChI	1/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3/p-1/fC17H13O6/h20h/q-1
InChI_3D	1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3
AuxInfo	1/1/N:16,17,1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,21,19,18,22,23,20/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s15;d14;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s21;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.82,2.4985,0;-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;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;
Duplicates	ChEBI194067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194067.sdf