CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190858 (2533120)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey WPWLBOSGABGCSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.3055

PSA 55.76

MR 81.2555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.54242

PM7_Total_Energy_ev -3483.44018

PM7_Electronic_Energy_ev -22796.89695

PM7_Dipole_Debye 4.59182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 318.22

PM7_COSMO_Volue_cubic_ang 342.35

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.9582182430746196

OPENEYE_Name (~{E})-1-(3-hydroxy-4-methoxy-phenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2ccc(c(c2)O)OC)OC

Canonical_SMILES COc1ccc(cc1O)C(=O)/C=C/c1ccccc1OC

InChI 1/C17H16O4/c1-20-16-6-4-3-5-12(16)7-9-14(18)13-8-10-17(21-2)15(19)11-13/h3-11,19H,1-2H3

InChI_3D 1S/C17H16O4/c1-20-16-6-4-3-5-12(16)7-9-14(18)13-8-10-17(21-2)15(19)11-13/h3-11,19H,1-2H3/b9-7+

AuxInfo 1/0/N:16,17,1,2,3,5,13,4,14,6,7,9,8,15,12,10,11,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s9;w13;s8s14;;;d15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3301,.4925,0;-.8675,1.5027,0;5.1925,-.0139,0;5.2043,1.9912,0;4.3316,1.4925,0;.8675,1.5027,0;0,2.0104,0;6.0652,.4849,0;6.0756,1.49,0;1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;-.866,3.5104,0;6.9202,-1.0214,0;3.47,2.995,0;6.9438,1.9862,0;0,3.0104,0;6.9275,-.0215,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,.2444,0;-1.3012,1.7514,0;5.1895,-.5139,0;5.205,2.4912,0;1.7365,2.5001,0;2.5981,.9976,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;6.4202,-1.0178,0;7.4202,-1.0251,0;6.9165,-1.5214,0;7.3757,1.7343,0;

Duplicates CHEMBL5190858

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190858.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	WPWLBOSGABGCSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.3055
PSA	55.76
MR	81.2555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.54242
PM7_Total_Energy_ev	-3483.44018
PM7_Electronic_Energy_ev	-22796.89695
PM7_Dipole_Debye	4.59182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	318.22
PM7_COSMO_Volue_cubic_ang	342.35
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.9582182430746196
OPENEYE_Name	(~{E})-1-(3-hydroxy-4-methoxy-phenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2ccc(c(c2)O)OC)OC
Canonical_SMILES	COc1ccc(cc1O)C(=O)/C=C/c1ccccc1OC
InChI	1/C17H16O4/c1-20-16-6-4-3-5-12(16)7-9-14(18)13-8-10-17(21-2)15(19)11-13/h3-11,19H,1-2H3
InChI_3D	1S/C17H16O4/c1-20-16-6-4-3-5-12(16)7-9-14(18)13-8-10-17(21-2)15(19)11-13/h3-11,19H,1-2H3/b9-7+
AuxInfo	1/0/N:16,17,1,2,3,5,13,4,14,6,7,9,8,15,12,10,11,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s9;w13;s8s14;;;d15;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3301,.4925,0;-.8675,1.5027,0;5.1925,-.0139,0;5.2043,1.9912,0;4.3316,1.4925,0;.8675,1.5027,0;0,2.0104,0;6.0652,.4849,0;6.0756,1.49,0;1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;-.866,3.5104,0;6.9202,-1.0214,0;3.47,2.995,0;6.9438,1.9862,0;0,3.0104,0;6.9275,-.0215,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,.2444,0;-1.3012,1.7514,0;5.1895,-.5139,0;5.205,2.4912,0;1.7365,2.5001,0;2.5981,.9976,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;6.4202,-1.0178,0;7.4202,-1.0251,0;6.9165,-1.5214,0;7.3757,1.7343,0;
Duplicates	CHEMBL5190858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190858.sdf