CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105310 (5508)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey JUMSUVHHUVPSOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.9939

PSA 57.53

MR 70.2945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.10116

PM7_Total_Energy_ev -2889.579

PM7_Electronic_Energy_ev -17277.06706

PM7_Dipole_Debye 2.86536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 271.77

PM7_COSMO_Volue_cubic_ang 284.31

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 3.3005622548436944

OPENEYE_Name (~{E})-1-(2,4-dihydroxyphenyl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2ccc(cc2O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1

InChI 1/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H

InChI_3D 1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+

AuxInfo 1/0/N:1,2,3,4,5,13,7,6,14,8,9,11,10,15,12,17,16,18/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9;w13;s10s14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.5052,0;-3.4672,5.0052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-3.473,6.0052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;-4.3412,6.5014,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6003,4.0052,0;-3.8994,4.7539,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-4.3434,7.0014,0;-.4308,6.2694,0;

Duplicates CHEMBL105310

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105310.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	JUMSUVHHUVPSOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.9939
PSA	57.53
MR	70.2945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.10116
PM7_Total_Energy_ev	-2889.579
PM7_Electronic_Energy_ev	-17277.06706
PM7_Dipole_Debye	2.86536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	271.77
PM7_COSMO_Volue_cubic_ang	284.31
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	3.3005622548436944
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccc(cc2O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1
InChI	1/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H
InChI_3D	1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
AuxInfo	1/0/N:1,2,3,4,5,13,7,6,14,8,9,11,10,15,12,17,16,18/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9;w13;s10s14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.5052,0;-3.4672,5.0052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-3.473,6.0052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;0,5.0104,0;-4.3412,6.5014,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6003,4.0052,0;-3.8994,4.7539,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-4.3434,7.0014,0;-.4308,6.2694,0;
Duplicates	CHEMBL105310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105310.sdf