CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104575 (4754)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey IFYSEURGMQKWJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.2969

PSA 46.53

MR 74.7635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.85365

PM7_Total_Energy_ev -3038.86808

PM7_Electronic_Energy_ev -19070.38431

PM7_Dipole_Debye 3.7856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 291.31

PM7_COSMO_Volue_cubic_ang 306.26

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.1600109746537757

OPENEYE_Name (~{E})-1-(2-hydroxy-5-methoxy-phenyl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2cc(ccc2O)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)/C=C/c1ccccc1)O

InChI 1/C16H14O3/c1-19-13-8-10-16(18)14(11-13)15(17)9-7-12-5-3-2-4-6-12/h2-11,18H,1H3

InChI_3D 1S/C16H14O3/c1-19-13-8-10-16(18)14(11-13)15(17)9-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b9-7+

AuxInfo 1/0/N:16,1,2,3,4,5,13,6,14,7,8,9,11,10,15,12,17,18,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;s9;w13;s10s14;;d15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.473,6.0052,0;-2.604,6.5104,0;-2.6011,4.5052,0;0,2.0104,0;-1.7321,5.0104,0;-3.4672,5.0052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-5.1992,5.0001,0;0,5.0104,0;-.8645,6.5181,0;-4.3317,4.5027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9071,6.2533,0;-2.6069,7.0104,0;-2.6003,4.0052,0;.433,3.2604,0;-1.299,3.2604,0;-4.9505,5.4338,0;-5.4479,4.5663,0;-5.633,5.2488,0;-.866,7.0181,0;

Duplicates CHEMBL104575

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104575.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	IFYSEURGMQKWJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.2969
PSA	46.53
MR	74.7635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.85365
PM7_Total_Energy_ev	-3038.86808
PM7_Electronic_Energy_ev	-19070.38431
PM7_Dipole_Debye	3.7856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	291.31
PM7_COSMO_Volue_cubic_ang	306.26
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.1600109746537757
OPENEYE_Name	(~{E})-1-(2-hydroxy-5-methoxy-phenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2cc(ccc2O)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)/C=C/c1ccccc1)O
InChI	1/C16H14O3/c1-19-13-8-10-16(18)14(11-13)15(17)9-7-12-5-3-2-4-6-12/h2-11,18H,1H3
InChI_3D	1S/C16H14O3/c1-19-13-8-10-16(18)14(11-13)15(17)9-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b9-7+
AuxInfo	1/0/N:16,1,2,3,4,5,13,6,14,7,8,9,11,10,15,12,17,18,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;s9;w13;s10s14;;d15;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.473,6.0052,0;-2.604,6.5104,0;-2.6011,4.5052,0;0,2.0104,0;-1.7321,5.0104,0;-3.4672,5.0052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-5.1992,5.0001,0;0,5.0104,0;-.8645,6.5181,0;-4.3317,4.5027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9071,6.2533,0;-2.6069,7.0104,0;-2.6003,4.0052,0;.433,3.2604,0;-1.299,3.2604,0;-4.9505,5.4338,0;-5.4479,4.5663,0;-5.633,5.2488,0;-.866,7.0181,0;
Duplicates	CHEMBL104575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104575.sdf