CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108209 (8774)

Formula C₂₄H₂₂O₃

MW 358.44

InChIKey CGJZGIWSWIVKAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.4468

PSA 35.53

MR 108.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.65726

PM7_Total_Energy_ev -4128.86698

PM7_Electronic_Energy_ev -33005.78771

PM7_Dipole_Debye 3.15916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 390.83

PM7_COSMO_Volue_cubic_ang 456.1

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 3.042001066350711

OPENEYE_Name (~{E})-4-(3,4-dibenzyloxyphenyl)but-3-en-2-one

SMILES c1ccc(cc1)COc2ccc(cc2OCc3ccccc3)C=CC(=O)C

Canonical_SMILES CC(=O)/C=C/c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1

InChI 1/C24H22O3/c1-19(25)12-13-20-14-15-23(26-17-21-8-4-2-5-9-21)24(16-20)27-18-22-10-6-3-7-11-22/h2-16H,17-18H2,1H3

InChI_3D 1S/C24H22O3/c1-19(25)12-13-20-14-15-23(26-17-21-8-4-2-5-9-21)24(16-20)27-18-22-10-6-3-7-11-22/h2-16H,17-18H2,1H3/b13-12+

AuxInfo 1/0/N:22,1,2,3,4,5,6,8,9,10,11,20,19,7,12,13,23,24,21,14,15,16,17,18,25,26,27/E:(4,5)(6,7)(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s13d17;s14;w19;s20;s21;s15;s16;d21;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s22;s22;s22;s23;s23;s24;s24;/rC:;-3.4805,4.0232,0;-.8675,.4975,0;.8675,.4975,0;-3.4804,5.0232,0;-2.6174,3.5181,0;2.6011,4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6084,5.5232,0;-1.7454,4.0181,0;1.7351,4.0052,0;1.738,6.0104,0;2.607,5.5052,0;0,2.0104,0;-1.7365,5.0232,0;.866,4.5104,0;.8631,5.5155,0;3.4752,6.0014,0;4.339,5.4976,0;5.2072,5.9938,0;6.0711,5.49,0;0,3.0104,0;-.869,5.5207,0;5.2116,6.9938,0;0,4.0104,0;-.0015,6.0181,0;0,-.5,0;-3.9142,3.7744,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9131,5.2738,0;-2.6196,3.0181,0;3.0334,4.2539,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6084,6.0232,0;-1.3138,3.7656,0;1.7343,3.5052,0;1.7409,6.5104,0;3.4774,6.5014,0;4.3368,4.9976,0;5.8192,5.0581,0;6.323,5.9219,0;6.503,5.2381,0;-.5,3.0104,0;.5,3.0104,0;-1.1177,5.9544,0;-.6203,5.0869,0;

Duplicates CHEMBL108209

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108209.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108209.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108209.sdf

Formula	C₂₄H₂₂O₃
MW	358.44
InChIKey	CGJZGIWSWIVKAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.4468
PSA	35.53
MR	108.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.65726
PM7_Total_Energy_ev	-4128.86698
PM7_Electronic_Energy_ev	-33005.78771
PM7_Dipole_Debye	3.15916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	390.83
PM7_COSMO_Volue_cubic_ang	456.1
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	3.042001066350711
OPENEYE_Name	(~{E})-4-(3,4-dibenzyloxyphenyl)but-3-en-2-one
SMILES	c1ccc(cc1)COc2ccc(cc2OCc3ccccc3)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
InChI	1/C24H22O3/c1-19(25)12-13-20-14-15-23(26-17-21-8-4-2-5-9-21)24(16-20)27-18-22-10-6-3-7-11-22/h2-16H,17-18H2,1H3
InChI_3D	1S/C24H22O3/c1-19(25)12-13-20-14-15-23(26-17-21-8-4-2-5-9-21)24(16-20)27-18-22-10-6-3-7-11-22/h2-16H,17-18H2,1H3/b13-12+
AuxInfo	1/0/N:22,1,2,3,4,5,6,8,9,10,11,20,19,7,12,13,23,24,21,14,15,16,17,18,25,26,27/E:(4,5)(6,7)(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s13d17;s14;w19;s20;s21;s15;s16;d21;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s22;s22;s22;s23;s23;s24;s24;/rC:;-3.4805,4.0232,0;-.8675,.4975,0;.8675,.4975,0;-3.4804,5.0232,0;-2.6174,3.5181,0;2.6011,4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6084,5.5232,0;-1.7454,4.0181,0;1.7351,4.0052,0;1.738,6.0104,0;2.607,5.5052,0;0,2.0104,0;-1.7365,5.0232,0;.866,4.5104,0;.8631,5.5155,0;3.4752,6.0014,0;4.339,5.4976,0;5.2072,5.9938,0;6.0711,5.49,0;0,3.0104,0;-.869,5.5207,0;5.2116,6.9938,0;0,4.0104,0;-.0015,6.0181,0;0,-.5,0;-3.9142,3.7744,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9131,5.2738,0;-2.6196,3.0181,0;3.0334,4.2539,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6084,6.0232,0;-1.3138,3.7656,0;1.7343,3.5052,0;1.7409,6.5104,0;3.4774,6.5014,0;4.3368,4.9976,0;5.8192,5.0581,0;6.323,5.9219,0;6.503,5.2381,0;-.5,3.0104,0;.5,3.0104,0;-1.1177,5.9544,0;-.6203,5.0869,0;
Duplicates	CHEMBL108209
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108209.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108209.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108209.sdf