CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193498 (106829)

Formula C₁₆H₁₆O₆

MW 304.3

InChIKey NCZLBAQSAOHFSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.3331

PSA 107.22

MR 80.5145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.6121

PM7_Total_Energy_ev -3952.72355

PM7_Electronic_Energy_ev -26141.07185

PM7_Dipole_Debye 2.9724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 317.74

PM7_COSMO_Volue_cubic_ang 342.44

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.9774541682266316

OPENEYE_Name 3-(4-methoxyphenyl)-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(c(c2O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)CCC(=O)c1c(O)cc(c(c1O)O)O

InChI 1/C16H16O6/c1-22-10-5-2-9(3-6-10)4-7-11(17)14-12(18)8-13(19)15(20)16(14)21/h2-3,5-6,8,18-21H,4,7H2,1H3

InChI_3D 1S/C16H16O6/c1-22-10-5-2-9(3-6-10)4-7-11(17)14-12(18)8-13(19)15(20)16(14)21/h2-3,5-6,8,18-21H,4,7H2,1H3

AuxInfo 1/0/N:14,1,2,15,3,4,16,5,7,8,13,9,10,6,12,11,17,18,19,21,20,22/E:(2,3)(5,6)/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;s6;;s7;s13s15;d13;s9;s10;s11;s12;s8s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,-5.0038,0;-.866,-3.5,0;;0,2.0104,0;-.8675,-4.5,0;-2.6026,-4.5025,0;-1.7373,-2.9987,0;-2.61,-3.4974,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;.866,-3.5,0;-.0007,-4.9988,0;-3.4664,-5.0063,0;-1.7358,-1.9987,0;-3.4767,-2.9986,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,-5.5038,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;.4319,-4.7481,0;-3.4642,-5.5063,0;-2.1684,-1.748,0;-3.9094,-3.2492,0;

Duplicates ChEBI193498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193498.sdf

Formula	C₁₆H₁₆O₆
MW	304.3
InChIKey	NCZLBAQSAOHFSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.3331
PSA	107.22
MR	80.5145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.6121
PM7_Total_Energy_ev	-3952.72355
PM7_Electronic_Energy_ev	-26141.07185
PM7_Dipole_Debye	2.9724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	317.74
PM7_COSMO_Volue_cubic_ang	342.44
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.9774541682266316
OPENEYE_Name	3-(4-methoxyphenyl)-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(c(c2O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCC(=O)c1c(O)cc(c(c1O)O)O
InChI	1/C16H16O6/c1-22-10-5-2-9(3-6-10)4-7-11(17)14-12(18)8-13(19)15(20)16(14)21/h2-3,5-6,8,18-21H,4,7H2,1H3
InChI_3D	1S/C16H16O6/c1-22-10-5-2-9(3-6-10)4-7-11(17)14-12(18)8-13(19)15(20)16(14)21/h2-3,5-6,8,18-21H,4,7H2,1H3
AuxInfo	1/0/N:14,1,2,15,3,4,16,5,7,8,13,9,10,6,12,11,17,18,19,21,20,22/E:(2,3)(5,6)/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;s6;;s7;s13s15;d13;s9;s10;s11;s12;s8s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,-5.0038,0;-.866,-3.5,0;;0,2.0104,0;-.8675,-4.5,0;-2.6026,-4.5025,0;-1.7373,-2.9987,0;-2.61,-3.4974,0;0,-3,0;-.866,3.5104,0;0,-1,0;0,-2,0;.866,-3.5,0;-.0007,-4.9988,0;-3.4664,-5.0063,0;-1.7358,-1.9987,0;-3.4767,-2.9986,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,-5.5038,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;.4319,-4.7481,0;-3.4642,-5.5063,0;-2.1684,-1.748,0;-3.9094,-3.2492,0;
Duplicates	ChEBI193498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193498.sdf