CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199288 (2542246)

Formula C₂₁H₁₈O₃

MW 318.37

InChIKey BEDIRYIWZIFZIL-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 4.96

logP 4.6018

PSA 35.53

MR 94.7365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.21606

PM7_Total_Energy_ev -3706.90083

PM7_Electronic_Energy_ev -26456.16076

PM7_Dipole_Debye 5.40329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 356.97

PM7_COSMO_Volue_cubic_ang 391.3

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.8954425206052403

OPENEYE_Name [4-(3,5-dimethoxyphenyl)phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(cc(c3)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)c1ccc(cc1)C(=O)c1ccccc1

InChI 1/C21H18O3/c1-23-19-12-18(13-20(14-19)24-2)15-8-10-17(11-9-15)21(22)16-6-4-3-5-7-16/h3-14H,1-2H3

InChI_3D 1S/C21H18O3/c1-23-19-12-18(13-20(14-19)24-2)15-8-10-17(11-9-15)21(22)16-6-4-3-5-7-16/h3-14H,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,13,15,16,14,17,18,19,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s11s13;d6s7;s8d9;s10d12;d11s12;s15s16;;;d19;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-3.4746,6.7656,0;-4.3444,5.2643,0;-5.2097,6.7681,0;-2.6071,5.2656,0;-3.4731,5.7656,0;0,2.0104,0;-.866,4.2604,0;-4.3384,7.2694,0;-5.2171,5.763,0;0,3.7604,0;-5.2001,8.7719,0;-6.0853,4.2642,0;.866,4.2604,0;-4.3355,8.2694,0;-6.0838,5.2642,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.0412,7.015,0;-4.3436,4.7643,0;-5.6416,7.02,0;-5.4514,8.3396,0;-4.9488,9.2042,0;-5.6324,9.0232,0;-5.5853,4.2635,0;-6.5853,4.2649,0;-6.086,3.7642,0;

Duplicates CHEMBL5199288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199288.sdf

Formula	C₂₁H₁₈O₃
MW	318.37
InChIKey	BEDIRYIWZIFZIL-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	4.96
logP	4.6018
PSA	35.53
MR	94.7365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.21606
PM7_Total_Energy_ev	-3706.90083
PM7_Electronic_Energy_ev	-26456.16076
PM7_Dipole_Debye	5.40329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	356.97
PM7_COSMO_Volue_cubic_ang	391.3
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.8954425206052403
OPENEYE_Name	[4-(3,5-dimethoxyphenyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(cc(c3)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)c1ccc(cc1)C(=O)c1ccccc1
InChI	1/C21H18O3/c1-23-19-12-18(13-20(14-19)24-2)15-8-10-17(11-9-15)21(22)16-6-4-3-5-7-16/h3-14H,1-2H3
InChI_3D	1S/C21H18O3/c1-23-19-12-18(13-20(14-19)24-2)15-8-10-17(11-9-15)21(22)16-6-4-3-5-7-16/h3-14H,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,13,15,16,14,17,18,19,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s11s13;d6s7;s8d9;s10d12;d11s12;s15s16;;;d19;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-3.4746,6.7656,0;-4.3444,5.2643,0;-5.2097,6.7681,0;-2.6071,5.2656,0;-3.4731,5.7656,0;0,2.0104,0;-.866,4.2604,0;-4.3384,7.2694,0;-5.2171,5.763,0;0,3.7604,0;-5.2001,8.7719,0;-6.0853,4.2642,0;.866,4.2604,0;-4.3355,8.2694,0;-6.0838,5.2642,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.0412,7.015,0;-4.3436,4.7643,0;-5.6416,7.02,0;-5.4514,8.3396,0;-4.9488,9.2042,0;-5.6324,9.0232,0;-5.5853,4.2635,0;-6.5853,4.2649,0;-6.086,3.7642,0;
Duplicates	CHEMBL5199288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199288.sdf