CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107561_s0 (8069)

Formula C₂₂H₂₂O₃

MW 334.41

InChIKey OAXPPAUXOZJCFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.39

logP 4.6725

PSA 50.44

MR 100.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.25548

PM7_Total_Energy_ev -3884.43155

PM7_Electronic_Energy_ev -31420.18704

PM7_Dipole_Debye 5.69853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 347.2

PM7_COSMO_Volue_cubic_ang 427.27

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.732871224395325

OPENEYE_Name 4-hydroxy-6-(2-phenylethyl)-3-[(1~{R})-1-phenylpropyl]pyran-2-one

SMILES c1ccc(cc1)CCc2cc(c(c(=O)o2)C(c3ccccc3)CC)O

Canonical_SMILES CC[C@@H](c1c(O)cc(oc1=O)CCc1ccccc1)c1ccccc1

InChI 1/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3

InChI_3D 1S/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,19,20,13,11,12,16,22,15,14,17,25,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13d14;d13;s14;;s11;s16s19;s18;s12s14s21;d17;s16s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:-5.214,3.9951,0;5.6356,-2.2646,0;-4.3509,4.5002,0;-5.214,2.9951,0;5.64,-1.2646,0;4.7703,-2.7659,0;-3.4789,4.0001,0;-4.3419,2.495,0;4.7702,-.7607,0;3.9005,-2.262,0;-3.47,2.995,0;3.896,-1.2569,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.3843,1.3509,0;-2.6025,2.4976,0;-1.735,2.0001,0;2.883,.4856,0;2.3818,-.3797,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-5.6478,4.2438,0;6.0683,-2.5152,0;-4.3531,5.0002,0;-5.6466,2.7444,0;6.0737,-1.0159,0;4.7703,-3.2659,0;-3.0474,4.2527,0;-4.342,1.995,0;4.7724,-.2607,0;3.4679,-2.5127,0;-1.3001,.2469,0;2.9516,1.6015,0;3.8169,1.1003,0;3.6349,1.7836,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-1.4863,2.4339,0;3.3157,.235,0;2.4504,.7362,0;2.1311,-.8123,0;.433,-1.25,0;

Duplicates CHEMBL107561_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107561_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107561_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107561_s0.sdf

Formula	C₂₂H₂₂O₃
MW	334.41
InChIKey	OAXPPAUXOZJCFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.39
logP	4.6725
PSA	50.44
MR	100.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.25548
PM7_Total_Energy_ev	-3884.43155
PM7_Electronic_Energy_ev	-31420.18704
PM7_Dipole_Debye	5.69853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	347.2
PM7_COSMO_Volue_cubic_ang	427.27
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.732871224395325
OPENEYE_Name	4-hydroxy-6-(2-phenylethyl)-3-[(1~{R})-1-phenylpropyl]pyran-2-one
SMILES	c1ccc(cc1)CCc2cc(c(c(=O)o2)C(c3ccccc3)CC)O
Canonical_SMILES	CC[C@@H](c1c(O)cc(oc1=O)CCc1ccccc1)c1ccccc1
InChI	1/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3
InChI_3D	1S/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:18,21,1,2,3,4,5,6,7,8,9,10,19,20,13,11,12,16,22,15,14,17,25,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13d14;d13;s14;;s11;s16s19;s18;s12s14s21;d17;s16s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:-5.214,3.9951,0;5.6356,-2.2646,0;-4.3509,4.5002,0;-5.214,2.9951,0;5.64,-1.2646,0;4.7703,-2.7659,0;-3.4789,4.0001,0;-4.3419,2.495,0;4.7702,-.7607,0;3.9005,-2.262,0;-3.47,2.995,0;3.896,-1.2569,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.3843,1.3509,0;-2.6025,2.4976,0;-1.735,2.0001,0;2.883,.4856,0;2.3818,-.3797,0;1.735,2.0001,0;0,2.0104,0;0,-1,0;-5.6478,4.2438,0;6.0683,-2.5152,0;-4.3531,5.0002,0;-5.6466,2.7444,0;6.0737,-1.0159,0;4.7703,-3.2659,0;-3.0474,4.2527,0;-4.342,1.995,0;4.7724,-.2607,0;3.4679,-2.5127,0;-1.3001,.2469,0;2.9516,1.6015,0;3.8169,1.1003,0;3.6349,1.7836,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-1.4863,2.4339,0;3.3157,.235,0;2.4504,.7362,0;2.1311,-.8123,0;.433,-1.25,0;
Duplicates	CHEMBL107561_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107561_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107561_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107561_s0.sdf