CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189550 (2531637)

Formula C₁₈H₁₈O₃

MW 282.34

InChIKey SERRORZZXKYBLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

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 3.58

logP 3.9191

PSA 57.53

MR 85.1925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.82383

PM7_Total_Energy_ev -3339.69266

PM7_Electronic_Energy_ev -22750.71495

PM7_Dipole_Debye 2.97484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 324.38

PM7_COSMO_Volue_cubic_ang 346.59

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.767792745052114

OPENEYE_Name (~{E})-1-(2,4-dihydroxy-3,5-dimethyl-phenyl)-3-(p-tolyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2cc(c(c(c2O)C)O)C)C

Canonical_SMILES Cc1ccc(cc1)/C=C/C(=O)c1cc(C)c(c(c1O)C)O

InChI 1/C18H18O3/c1-11-4-6-14(7-5-11)8-9-16(19)15-10-12(2)17(20)13(3)18(15)21/h4-10,20-21H,1-3H3

InChI_3D 1S/C18H18O3/c1-11-4-6-14(7-5-11)8-9-16(19)15-10-12(2)17(20)13(3)18(15)21/h4-10,20-21H,1-3H3/b9-8+

AuxInfo 1/0/N:16,17,18,3,4,1,2,13,14,5,8,9,10,6,7,15,12,11,19,21,20/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s5;;s7d10;d9s10;s6;w13;s7s14;s8;s9;s10;d15;s11;s12;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,-4,0;;1.7321,-3,0;0,2.0104,0;2.5997,-4.5026,0;3.4672,-3.0001,0;2.5966,-2.4975,0;3.4731,-4.0052,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;2.5967,-5.5026,0;4.9801,-2.1206,0;0,-3,0;2.5952,-1.4975,0;4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,-4.2494,0;-.433,-1.25,0;1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.0967,-5.5011,0;3.0967,-5.5041,0;2.5953,-6.0026,0;5.2314,-2.5529,0;4.7289,-1.6883,0;5.4124,-1.8693,0;3.0278,-1.2468,0;4.3391,-5.0052,0;

Duplicates CHEMBL5189550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189550.sdf

Formula	C₁₈H₁₈O₃
MW	282.34
InChIKey	SERRORZZXKYBLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
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	3.58
logP	3.9191
PSA	57.53
MR	85.1925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.82383
PM7_Total_Energy_ev	-3339.69266
PM7_Electronic_Energy_ev	-22750.71495
PM7_Dipole_Debye	2.97484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	324.38
PM7_COSMO_Volue_cubic_ang	346.59
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.767792745052114
OPENEYE_Name	(~{E})-1-(2,4-dihydroxy-3,5-dimethyl-phenyl)-3-(p-tolyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(c(c2O)C)O)C)C
Canonical_SMILES	Cc1ccc(cc1)/C=C/C(=O)c1cc(C)c(c(c1O)C)O
InChI	1/C18H18O3/c1-11-4-6-14(7-5-11)8-9-16(19)15-10-12(2)17(20)13(3)18(15)21/h4-10,20-21H,1-3H3
InChI_3D	1S/C18H18O3/c1-11-4-6-14(7-5-11)8-9-16(19)15-10-12(2)17(20)13(3)18(15)21/h4-10,20-21H,1-3H3/b9-8+
AuxInfo	1/0/N:16,17,18,3,4,1,2,13,14,5,8,9,10,6,7,15,12,11,19,21,20/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s3d4;s5;;s7d10;d9s10;s6;w13;s7s14;s8;s9;s10;d15;s11;s12;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,-4,0;;1.7321,-3,0;0,2.0104,0;2.5997,-4.5026,0;3.4672,-3.0001,0;2.5966,-2.4975,0;3.4731,-4.0052,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,3.0104,0;2.5967,-5.5026,0;4.9801,-2.1206,0;0,-3,0;2.5952,-1.4975,0;4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,-4.2494,0;-.433,-1.25,0;1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.0967,-5.5011,0;3.0967,-5.5041,0;2.5953,-6.0026,0;5.2314,-2.5529,0;4.7289,-1.6883,0;5.4124,-1.8693,0;3.0278,-1.2468,0;4.3391,-5.0052,0;
Duplicates	CHEMBL5189550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189550.sdf