CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192550 (106107)

Formula C₁₈H₁₅O₈

MW 359.31

InChIKey OSOPPDZKOZTJJK-XDMDQZFKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4585

PSA 141.36

MR 91.1563

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.38315

PM7_Total_Energy_ev -4778.38744

PM7_Electronic_Energy_ev -34477.77999

PM7_Dipole_Debye 27.2736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.415

PM7_LUMO_Energy_ev 0.664

PM7_COSMO_Area_square_ang 344.1

PM7_COSMO_Volue_cubic_ang 395.29

PM7_Electron_Affinity_ev -0.664

PM7_Ionization_Energy_ev 5.415

PM7_Energy_Gap_ev 6.079

PM7_Global_Hardness_ev 3.0395

PM7_Global_Softness_ev 0.3290014805066623

PM7_Chemical_Potential_ev -2.3755

PM7_Electronigativity_ev 2.3755

PM7_Back_Donation_Energy_ev -0.759875

PM7_Electrophilicity_ev 0.9282777183747327

OPENEYE_Name 4-(3-formyl-2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoate

SMILES c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)C=O)O)C)C)O)C(=O)[O-])C

Canonical_SMILES O=Cc1c(O)cc(c(c1O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O)C

InChI 1/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)/p-1/fC18H15O8/q-1

InChI_3D 1S/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)

AuxInfo 1/1/N:17,16,18,2,1,13,7,6,8,5,9,10,3,4,11,12,14,15,20,23,24,25,19,21,22,26/E:(23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;;;;d1s3;d2s4;;s2d5;s1d8;d3s8;d4s5;s5;s3;s4;s6;s7;s8;s14;d13;d14;d15;s9;s11;s12;s10s15;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:;4.3318,-1.5023,0;-.8675,1.5027,0;2.5966,-1.505,0;3.4664,-3.0063,0;-.8675,.4975,0;3.4664,-1.0011,0;.8675,1.5027,0;4.3362,-2.5024,0;.8675,.4975,0;0,2.0104,0;2.5922,-2.5101,0;3.4709,-4.0063,0;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7328,-.0038,0;3.4664,-.0011,0;2.3856,2.3732,0;-2.5995,1.4976,0;4.3391,-4.5024,0;-1.7379,3.0001,0;.8646,-1.5025,0;5.2037,-2.9998,0;0,3.0104,0;1.727,-3.0114,0;1.7328,-.0038,0;0,-.5,0;4.7644,-1.2517,0;3.039,-4.2582,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.9664,-.0011,0;3.9664,-.0011,0;3.4663,.4989,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.2051,-3.4998,0;-.433,3.2604,0;1.2936,-2.7621,0;

Duplicates ChEBI192550

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192550.sdf

Formula	C₁₈H₁₅O₈
MW	359.31
InChIKey	OSOPPDZKOZTJJK-XDMDQZFKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4585
PSA	141.36
MR	91.1563
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.38315
PM7_Total_Energy_ev	-4778.38744
PM7_Electronic_Energy_ev	-34477.77999
PM7_Dipole_Debye	27.2736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.415
PM7_LUMO_Energy_ev	0.664
PM7_COSMO_Area_square_ang	344.1
PM7_COSMO_Volue_cubic_ang	395.29
PM7_Electron_Affinity_ev	-0.664
PM7_Ionization_Energy_ev	5.415
PM7_Energy_Gap_ev	6.079
PM7_Global_Hardness_ev	3.0395
PM7_Global_Softness_ev	0.3290014805066623
PM7_Chemical_Potential_ev	-2.3755
PM7_Electronigativity_ev	2.3755
PM7_Back_Donation_Energy_ev	-0.759875
PM7_Electrophilicity_ev	0.9282777183747327
OPENEYE_Name	4-(3-formyl-2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoate
SMILES	c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)C=O)O)C)C)O)C(=O)[O-])C
Canonical_SMILES	O=Cc1c(O)cc(c(c1O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O)C
InChI	1/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)/p-1/fC18H15O8/q-1
InChI_3D	1S/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)
AuxInfo	1/1/N:17,16,18,2,1,13,7,6,8,5,9,10,3,4,11,12,14,15,20,23,24,25,19,21,22,26/E:(23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHH/rB:;;;;d1s3;d2s4;;s2d5;s1d8;d3s8;d4s5;s5;s3;s4;s6;s7;s8;s14;d13;d14;d15;s9;s11;s12;s10s15;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:;4.3318,-1.5023,0;-.8675,1.5027,0;2.5966,-1.505,0;3.4664,-3.0063,0;-.8675,.4975,0;3.4664,-1.0011,0;.8675,1.5027,0;4.3362,-2.5024,0;.8675,.4975,0;0,2.0104,0;2.5922,-2.5101,0;3.4709,-4.0063,0;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7328,-.0038,0;3.4664,-.0011,0;2.3856,2.3732,0;-2.5995,1.4976,0;4.3391,-4.5024,0;-1.7379,3.0001,0;.8646,-1.5025,0;5.2037,-2.9998,0;0,3.0104,0;1.727,-3.0114,0;1.7328,-.0038,0;0,-.5,0;4.7644,-1.2517,0;3.039,-4.2582,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.9664,-.0011,0;3.9664,-.0011,0;3.4663,.4989,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.2051,-3.4998,0;-.433,3.2604,0;1.2936,-2.7621,0;
Duplicates	ChEBI192550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192550.sdf