CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193472 (106809)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey IAUDUEQNUVKNBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.3227

PSA 74.22

MR 94.2395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.26918

PM7_Total_Energy_ev -4373.53507

PM7_Electronic_Energy_ev -32270.75949

PM7_Dipole_Debye 4.82028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 360.83

PM7_COSMO_Volue_cubic_ang 408.8

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.79301981400308

OPENEYE_Name (~{E})-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxy-phenyl)prop-2-en-1-one

SMILES c1cc(cc(c1C=CC(=O)c2c(cc(cc2OC)OC)O)OC)OC

Canonical_SMILES COc1ccc(c(c1)OC)/C=C/C(=O)c1c(O)cc(cc1OC)OC

InChI 1/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3

InChI_3D 1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+

AuxInfo 1/0/N:16,17,18,19,1,13,2,14,4,3,5,6,8,9,15,11,10,12,7,20,21,22,23,24,25/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s2d3;d4s5;s3d6;s4d7;d5s7;s6;w13;s7s14;;;;;d15;s11;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:-.8675,.4975,0;;.8675,1.5027,0;-5.1902,-.0153,0;-6.0666,1.4822,0;-.8675,1.5027,0;-4.3316,1.4925,0;.8675,.4975,0;-6.0606,.4771,0;0,2.0104,0;-4.3257,.4873,0;-5.2021,1.9951,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7313,-1.0038,0;-7.7926,.4643,0;.866,3.5104,0;-6.0769,3.4899,0;-3.47,2.995,0;-3.4574,-.0088,0;1.7328,-.0038,0;-6.923,-.0293,0;0,3.0104,0;-5.208,2.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.1873,-.5153,0;-6.5018,1.7284,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-7.5458,.8992,0;-8.0394,.0295,0;-8.2275,.7111,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.3244,3.0554,0;-5.8295,3.9244,0;-6.5114,3.7374,0;-3.4552,-.5088,0;

Duplicates ChEBI193472

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193472.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	IAUDUEQNUVKNBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.3227
PSA	74.22
MR	94.2395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.26918
PM7_Total_Energy_ev	-4373.53507
PM7_Electronic_Energy_ev	-32270.75949
PM7_Dipole_Debye	4.82028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	360.83
PM7_COSMO_Volue_cubic_ang	408.8
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.79301981400308
OPENEYE_Name	(~{E})-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(cc(c1C=CC(=O)c2c(cc(cc2OC)OC)O)OC)OC
Canonical_SMILES	COc1ccc(c(c1)OC)/C=C/C(=O)c1c(O)cc(cc1OC)OC
InChI	1/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3
InChI_3D	1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+
AuxInfo	1/0/N:16,17,18,19,1,13,2,14,4,3,5,6,8,9,15,11,10,12,7,20,21,22,23,24,25/rA:45nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s2d3;d4s5;s3d6;s4d7;d5s7;s6;w13;s7s14;;;;;d15;s11;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:-.8675,.4975,0;;.8675,1.5027,0;-5.1902,-.0153,0;-6.0666,1.4822,0;-.8675,1.5027,0;-4.3316,1.4925,0;.8675,.4975,0;-6.0606,.4771,0;0,2.0104,0;-4.3257,.4873,0;-5.2021,1.9951,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;1.7313,-1.0038,0;-7.7926,.4643,0;.866,3.5104,0;-6.0769,3.4899,0;-3.47,2.995,0;-3.4574,-.0088,0;1.7328,-.0038,0;-6.923,-.0293,0;0,3.0104,0;-5.208,2.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.1873,-.5153,0;-6.5018,1.7284,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-7.5458,.8992,0;-8.0394,.0295,0;-8.2275,.7111,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-6.3244,3.0554,0;-5.8295,3.9244,0;-6.5114,3.7374,0;-3.4552,-.5088,0;
Duplicates	ChEBI193472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193472.sdf