CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193409 (106751)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey ILLNHMJYZGWGBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.7312

PSA 85.22

MR 82.8495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.32283

PM7_Total_Energy_ev -4046.56898

PM7_Electronic_Energy_ev -26555.14372

PM7_Dipole_Debye 3.28855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 327.4

PM7_COSMO_Volue_cubic_ang 347.72

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.9175844770618884

OPENEYE_Name (~{E})-3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-methoxy-phenyl)prop-2-en-1-one

SMILES c1cc2c(cc1C=CC(=O)c3cc(c(cc3O)O)OC)OCO2

Canonical_SMILES COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(cc1O)O

InChI 1/C17H14O6/c1-21-16-7-11(13(19)8-14(16)20)12(18)4-2-10-3-5-15-17(6-10)23-9-22-15/h2-8,19-20H,9H2,1H3

InChI_3D 1S/C17H14O6/c1-21-16-7-11(13(19)8-14(16)20)12(18)4-2-10-3-5-15-17(6-10)23-9-22-15/h2-8,19-20H,9H2,1H3/b4-2+

AuxInfo 1/0/N:17,13,1,14,2,3,4,5,16,6,7,15,11,12,8,10,9,18,21,22,23,19,20/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;d5s7;s5d10;s6;w13;s7s14;;;d15;s8s16;s9s16;s11;s12;s10s17;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s17;s21;s22;/rC:;.868,.5079,0;.868,-1.5037,0;-1.7278,-3.0057,0;-3.4614,-4.0134,0;0,-1.0058,0;-2.596,-2.5094,0;1.736,0,0;1.736,-1.0071,0;-1.7264,-4.0109,0;-3.4628,-3.0082,0;-2.5932,-4.5198,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.5974,-1.5094,0;3.2858,-.5036,0;.0057,-4.0034,0;-3.4641,-1.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3288,-2.5081,0;-2.5917,-5.5198,0;-.8582,-4.5071,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2955,-2.7545,0;-3.8948,-4.2627,0;-.8646,-2.007,0;-1.7328,-.5082,0;3.6573,-.169,0;3.6574,-.8382,0;-.2462,-3.5715,0;.2576,-4.4353,0;.4376,-3.7515,0;-4.7618,-2.7581,0;-2.1584,-5.7692,0;

Duplicates ChEBI193409

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193409.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193409.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193409.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	ILLNHMJYZGWGBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.7312
PSA	85.22
MR	82.8495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.32283
PM7_Total_Energy_ev	-4046.56898
PM7_Electronic_Energy_ev	-26555.14372
PM7_Dipole_Debye	3.28855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	327.4
PM7_COSMO_Volue_cubic_ang	347.72
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.9175844770618884
OPENEYE_Name	(~{E})-3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC(=O)c3cc(c(cc3O)O)OC)OCO2
Canonical_SMILES	COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(cc1O)O
InChI	1/C17H14O6/c1-21-16-7-11(13(19)8-14(16)20)12(18)4-2-10-3-5-15-17(6-10)23-9-22-15/h2-8,19-20H,9H2,1H3
InChI_3D	1S/C17H14O6/c1-21-16-7-11(13(19)8-14(16)20)12(18)4-2-10-3-5-15-17(6-10)23-9-22-15/h2-8,19-20H,9H2,1H3/b4-2+
AuxInfo	1/0/N:17,13,1,14,2,3,4,5,16,6,7,15,11,12,8,10,9,18,21,22,23,19,20/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s2;s3d8;s4;d5s7;s5d10;s6;w13;s7s14;;;d15;s8s16;s9s16;s11;s12;s10s17;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s17;s21;s22;/rC:;.868,.5079,0;.868,-1.5037,0;-1.7278,-3.0057,0;-3.4614,-4.0134,0;0,-1.0058,0;-2.596,-2.5094,0;1.736,0,0;1.736,-1.0071,0;-1.7264,-4.0109,0;-3.4628,-3.0082,0;-2.5932,-4.5198,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.5974,-1.5094,0;3.2858,-.5036,0;.0057,-4.0034,0;-3.4641,-1.0107,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3288,-2.5081,0;-2.5917,-5.5198,0;-.8582,-4.5071,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2955,-2.7545,0;-3.8948,-4.2627,0;-.8646,-2.007,0;-1.7328,-.5082,0;3.6573,-.169,0;3.6574,-.8382,0;-.2462,-3.5715,0;.2576,-4.4353,0;.4376,-3.7515,0;-4.7618,-2.7581,0;-2.1584,-5.7692,0;
Duplicates	ChEBI193409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193409.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193409.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193409.sdf