CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193065 (106509)

Formula C₁₆H₁₅O₆

MW 303.29

InChIKey XZDCIORWACLZKX-BFMWFLLYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

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 1.62

logP 2.36

PSA 96.22

MR 80.3355

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.53837

PM7_Total_Energy_ev -3940.99306

PM7_Electronic_Energy_ev -27643.02261

PM7_Dipole_Debye 4.78424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.406

PM7_LUMO_Energy_ev 2.857

PM7_COSMO_Area_square_ang 296.02

PM7_COSMO_Volue_cubic_ang 346.01

PM7_Electron_Affinity_ev -2.857

PM7_Ionization_Energy_ev 4.406

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -0.7745

PM7_Electronigativity_ev 0.7745

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 0.08258987333057966

OPENEYE_Name 3-hydroxy-2-(4-hydroxy-2-methoxy-6-methyl-benzoyl)-5-methoxy-phenolate

SMILES c1c(c(c(cc1O)OC)C(=O)c2c(cc(cc2O)OC)[O-])C

Canonical_SMILES COc1cc(O)c(c(c1)O)C(=O)c1c(C)cc(cc1OC)O

InChI 1/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3/p-1/fC16H15O6/h18h/q-1

InChI_3D 1S/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3

AuxInfo 1/1/N:14,15,16,1,3,2,4,7,9,10,8,12,11,5,6,13,19,17,20,18,21,22/E:(6,7)(11,12)(18,19)/F:m/rA:37nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHH/rB:;;;;;d1s5;d2s6;s1d3;s2d4;s3d5;s4d6;s5s6;s7;;;s8;d13;s9;s12;s10s15;s11s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;-1.5209,4.8758,0;.8675,1.5027,0;-3.2561,4.8758,0;-.8675,1.5027,0;-2.3886,3.3732,0;-.8675,.4975,0;-1.518,3.8758,0;.8675,.4975,0;-2.3855,5.3784,0;0,2.0104,0;-3.262,3.8706,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-3.2494,6.8796,0;.866,3.5104,0;-.6513,3.3771,0;-3.2502,1.8707,0;1.7328,-.0038,0;-4.128,3.3706,0;-2.3841,6.3784,0;0,3.0104,0;0,-.5,0;-1.0879,5.1258,0;1.3012,1.7514,0;-3.6883,5.1271,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.9988,7.3123,0;-3.5,6.447,0;-3.682,7.1303,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;-4.128,2.8706,0;

Duplicates ChEBI193065

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193065.sdf

Formula	C₁₆H₁₅O₆
MW	303.29
InChIKey	XZDCIORWACLZKX-BFMWFLLYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
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	1.62
logP	2.36
PSA	96.22
MR	80.3355
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.53837
PM7_Total_Energy_ev	-3940.99306
PM7_Electronic_Energy_ev	-27643.02261
PM7_Dipole_Debye	4.78424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.406
PM7_LUMO_Energy_ev	2.857
PM7_COSMO_Area_square_ang	296.02
PM7_COSMO_Volue_cubic_ang	346.01
PM7_Electron_Affinity_ev	-2.857
PM7_Ionization_Energy_ev	4.406
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-0.7745
PM7_Electronigativity_ev	0.7745
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	0.08258987333057966
OPENEYE_Name	3-hydroxy-2-(4-hydroxy-2-methoxy-6-methyl-benzoyl)-5-methoxy-phenolate
SMILES	c1c(c(c(cc1O)OC)C(=O)c2c(cc(cc2O)OC)[O-])C
Canonical_SMILES	COc1cc(O)c(c(c1)O)C(=O)c1c(C)cc(cc1OC)O
InChI	1/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3/p-1/fC16H15O6/h18h/q-1
InChI_3D	1S/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3
AuxInfo	1/1/N:14,15,16,1,3,2,4,7,9,10,8,12,11,5,6,13,19,17,20,18,21,22/E:(6,7)(11,12)(18,19)/F:m/rA:37nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHHHHHH/rB:;;;;;d1s5;d2s6;s1d3;s2d4;s3d5;s4d6;s5s6;s7;;;s8;d13;s9;s12;s10s15;s11s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;-1.5209,4.8758,0;.8675,1.5027,0;-3.2561,4.8758,0;-.8675,1.5027,0;-2.3886,3.3732,0;-.8675,.4975,0;-1.518,3.8758,0;.8675,.4975,0;-2.3855,5.3784,0;0,2.0104,0;-3.262,3.8706,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-3.2494,6.8796,0;.866,3.5104,0;-.6513,3.3771,0;-3.2502,1.8707,0;1.7328,-.0038,0;-4.128,3.3706,0;-2.3841,6.3784,0;0,3.0104,0;0,-.5,0;-1.0879,5.1258,0;1.3012,1.7514,0;-3.6883,5.1271,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.9988,7.3123,0;-3.5,6.447,0;-3.682,7.1303,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;-4.128,2.8706,0;
Duplicates	ChEBI193065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193065.sdf