CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192707 (106267)

Formula C₁₆H₁₁O₆

MW 299.26

InChIKey MQSZRBPYXNEFHF-WEYTYISWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.71546

PM7_Total_Energy_ev -3886.40754

PM7_Electronic_Energy_ev -25318.2739

PM7_Dipole_Debye 8.88572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.141

PM7_LUMO_Energy_ev 2.716

PM7_COSMO_Area_square_ang 297.14

PM7_COSMO_Volue_cubic_ang 320.39

PM7_Electron_Affinity_ev -2.716

PM7_Ionization_Energy_ev 4.141

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -0.7125

PM7_Electronigativity_ev 0.7125

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 0.07403474551553157

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

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

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O

InChI 1/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3/p-1/fC16H11O6/h20h/q-1

InChI_3D 1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

AuxInfo 1/1/N:16,1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,20,21,18,17,22,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s15;d14;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;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;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;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;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;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9563,3.5005,0;1.3004,-1.748,0;

Duplicates ChEBI192707

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192707.sdf

Formula	C₁₆H₁₁O₆
MW	299.26
InChIKey	MQSZRBPYXNEFHF-WEYTYISWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.71546
PM7_Total_Energy_ev	-3886.40754
PM7_Electronic_Energy_ev	-25318.2739
PM7_Dipole_Debye	8.88572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.141
PM7_LUMO_Energy_ev	2.716
PM7_COSMO_Area_square_ang	297.14
PM7_COSMO_Volue_cubic_ang	320.39
PM7_Electron_Affinity_ev	-2.716
PM7_Ionization_Energy_ev	4.141
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-0.7125
PM7_Electronigativity_ev	0.7125
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	0.07403474551553157
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-olate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
InChI	1/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3/p-1/fC16H11O6/h20h/q-1
InChI_3D	1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
AuxInfo	1/1/N:16,1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,20,21,18,17,22,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s15;d14;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;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;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;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;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;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9563,3.5005,0;1.3004,-1.748,0;
Duplicates	ChEBI192707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192707.sdf