CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192826 (106344)

Formula C₁₆H₁₁O₆

MW 299.26

InChIKey ZWPBZVHIAQOYML-TUEIHJAHNA-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 1.11

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.95819

PM7_Total_Energy_ev -3886.00717

PM7_Electronic_Energy_ev -25363.96299

PM7_Dipole_Debye 14.49292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.182

PM7_LUMO_Energy_ev 1.602

PM7_COSMO_Area_square_ang 298.94

PM7_COSMO_Volue_cubic_ang 324.9

PM7_Electron_Affinity_ev -1.602

PM7_Ionization_Energy_ev 4.182

PM7_Energy_Gap_ev 5.784

PM7_Global_Hardness_ev 2.892

PM7_Global_Softness_ev 0.3457814661134163

PM7_Chemical_Potential_ev -1.29

PM7_Electronigativity_ev 1.29

PM7_Back_Donation_Energy_ev -0.723

PM7_Electrophilicity_ev 0.287707468879668

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-8-methoxy-4-oxo-chromen-7-olate

SMILES c1cc(c(c2c1c(=O)cc(o2)c3ccc(c(c3)O)O)OC)[O-]

Canonical_SMILES COc1c(O)ccc2c1oc(cc2=O)c1ccc(c(c1)O)O

InChI 1/C16H12O6/c1-21-16-11(18)5-3-9-12(19)7-14(22-15(9)16)8-2-4-10(17)13(20)6-8/h2-7,17-18,20H,1H3/p-1/fC16H11O6/h18h/q-1

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

AuxInfo 1/1/N:16,2,1,4,3,5,13,6,7,10,8,15,11,14,9,12,20,17,18,21,22,19/F:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;d2;;s2d5;s1;s3;d7;s4;s5d10;d8s9;;s6d13;s7s13;;s8;d15;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s20;s21;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;1.7335,3.0141,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;6.9475,3.5016,0;7.3874,1.2435,0;

Duplicates ChEBI192826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192826.sdf

Formula	C₁₆H₁₁O₆
MW	299.26
InChIKey	ZWPBZVHIAQOYML-TUEIHJAHNA-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	1.11
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.95819
PM7_Total_Energy_ev	-3886.00717
PM7_Electronic_Energy_ev	-25363.96299
PM7_Dipole_Debye	14.49292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.182
PM7_LUMO_Energy_ev	1.602
PM7_COSMO_Area_square_ang	298.94
PM7_COSMO_Volue_cubic_ang	324.9
PM7_Electron_Affinity_ev	-1.602
PM7_Ionization_Energy_ev	4.182
PM7_Energy_Gap_ev	5.784
PM7_Global_Hardness_ev	2.892
PM7_Global_Softness_ev	0.3457814661134163
PM7_Chemical_Potential_ev	-1.29
PM7_Electronigativity_ev	1.29
PM7_Back_Donation_Energy_ev	-0.723
PM7_Electrophilicity_ev	0.287707468879668
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-8-methoxy-4-oxo-chromen-7-olate
SMILES	c1cc(c(c2c1c(=O)cc(o2)c3ccc(c(c3)O)O)OC)[O-]
Canonical_SMILES	COc1c(O)ccc2c1oc(cc2=O)c1ccc(c(c1)O)O
InChI	1/C16H12O6/c1-21-16-11(18)5-3-9-12(19)7-14(22-15(9)16)8-2-4-10(17)13(20)6-8/h2-7,17-18,20H,1H3/p-1/fC16H11O6/h18h/q-1
InChI_3D	1S/C16H12O6/c1-21-16-11(18)5-3-9-12(19)7-14(22-15(9)16)8-2-4-10(17)13(20)6-8/h2-7,17-18,20H,1H3
AuxInfo	1/1/N:16,2,1,4,3,5,13,6,7,10,8,15,11,14,9,12,20,17,18,21,22,19/F:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;d2;;s2d5;s1;s3;d7;s4;s5d10;d8s9;;s6d13;s7s13;;s8;d15;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s20;s21;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;1.7335,3.0141,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8676,2.5138,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;6.9475,3.5016,0;7.3874,1.2435,0;
Duplicates	ChEBI192826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192826.sdf