CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187521 (2529442)

Formula C₂₀H₁₆O₂

MW 288.35

InChIKey CSEADVGOSDRCEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.5932

PSA 26.3

MR 88.2445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.15378

PM7_Total_Energy_ev -3261.97097

PM7_Electronic_Energy_ev -22350.67449

PM7_Dipole_Debye 3.94136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 327.52

PM7_COSMO_Volue_cubic_ang 355.8

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.877413662932294

OPENEYE_Name [4-(4-methoxyphenyl)phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1ccc(cc1)C(=O)c1ccccc1

InChI 1/C20H16O2/c1-22-19-13-11-16(12-14-19)15-7-9-18(10-8-15)20(21)17-5-3-2-4-6-17/h2-14H,1H3

InChI_3D 1S/C20H16O2/c1-22-19-13-11-16(12-14-19)15-7-9-18(10-8-15)20(21)17-5-3-2-4-6-17/h2-14H,1H3

AuxInfo 1/0/N:20,1,2,3,8,9,4,5,10,11,6,7,12,13,14,15,16,17,18,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;d8s9;s10d11;s12d13;s16s17;;d19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.61,4.2656,0;4.3377,5.2631,0;3.4702,6.7656,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.2655,0;1.7395,3.763,0;5.2082,5.7657,0;4.3407,7.2682,0;2.6071,5.2656,0;3.4731,5.7656,0;0,2.0104,0;.866,4.2604,0;5.2142,6.7708,0;0,3.7604,0;6.9462,6.7708,0;-.866,4.2604,0;6.0802,7.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0434,4.0162,0;4.337,4.7631,0;3.0368,7.015,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4397,5.5168,0;1.7409,3.263,0;5.6405,5.5144,0;4.3393,7.7682,0;6.6962,6.3378,0;7.1962,7.2038,0;7.3792,6.5208,0;

Duplicates CHEMBL5187521

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187521.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187521.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187521.sdf

Formula	C₂₀H₁₆O₂
MW	288.35
InChIKey	CSEADVGOSDRCEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.5932
PSA	26.3
MR	88.2445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.15378
PM7_Total_Energy_ev	-3261.97097
PM7_Electronic_Energy_ev	-22350.67449
PM7_Dipole_Debye	3.94136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	327.52
PM7_COSMO_Volue_cubic_ang	355.8
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.877413662932294
OPENEYE_Name	[4-(4-methoxyphenyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc(cc1)C(=O)c1ccccc1
InChI	1/C20H16O2/c1-22-19-13-11-16(12-14-19)15-7-9-18(10-8-15)20(21)17-5-3-2-4-6-17/h2-14H,1H3
InChI_3D	1S/C20H16O2/c1-22-19-13-11-16(12-14-19)15-7-9-18(10-8-15)20(21)17-5-3-2-4-6-17/h2-14H,1H3
AuxInfo	1/0/N:20,1,2,3,8,9,4,5,10,11,6,7,12,13,14,15,16,17,18,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;d8s9;s10d11;s12d13;s16s17;;d19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.61,4.2656,0;4.3377,5.2631,0;3.4702,6.7656,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.2655,0;1.7395,3.763,0;5.2082,5.7657,0;4.3407,7.2682,0;2.6071,5.2656,0;3.4731,5.7656,0;0,2.0104,0;.866,4.2604,0;5.2142,6.7708,0;0,3.7604,0;6.9462,6.7708,0;-.866,4.2604,0;6.0802,7.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0434,4.0162,0;4.337,4.7631,0;3.0368,7.015,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4397,5.5168,0;1.7409,3.263,0;5.6405,5.5144,0;4.3393,7.7682,0;6.6962,6.3378,0;7.1962,7.2038,0;7.3792,6.5208,0;
Duplicates	CHEMBL5187521
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187521.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187521.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187521.sdf