CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193041 (2535499)

Formula C₂₁H₁₈O₂

MW 302.37

InChIKey IYEWMPXGCVXIKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

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 5.5

logP 4.9833

PSA 26.3

MR 93.0515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.00551

PM7_Total_Energy_ev -3412.01001

PM7_Electronic_Energy_ev -24300.56814

PM7_Dipole_Debye 3.18698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 347.75

PM7_COSMO_Volue_cubic_ang 376.26

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.9707292046698286

OPENEYE_Name [4-(3-ethoxyphenyl)phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)c3cccc(c3)OCC

Canonical_SMILES CCOc1cccc(c1)c1ccc(cc1)C(=O)c1ccccc1

InChI 1/C21H18O2/c1-2-23-20-10-6-9-19(15-20)16-11-13-18(14-12-16)21(22)17-7-4-3-5-8-17/h3-15H,2H2,1H3

InChI_3D 1S/C21H18O2/c1-2-23-20-10-6-9-19(15-20)16-11-13-18(14-12-16)21(22)17-7-4-3-5-8-17/h3-15H,2H2,1H3

AuxInfo 1/0/N:20,21,1,2,3,4,8,9,5,12,6,7,10,11,13,14,16,17,15,18,19,22,23/E:(4,5)(7,8)(11,12)(13,14)/rA:41nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;s6d7;s5d13s14;d8s9;s10d11;d12s13;s16s17;;s20;d19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;5.2081,5.7631,0;4.3399,5.2668,0;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;5.2096,6.7683,0;3.4746,6.7708,0;2.6071,5.2656,0;3.4731,5.7656,0;0,2.0104,0;.866,4.2604,0;4.3428,7.2772,0;0,3.7604,0;6.0778,9.2747,0;5.211,8.776,0;-.866,4.2604,0;4.3443,8.2772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6404,5.5118,0;4.3392,4.7668,0;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;5.6437,7.0164,0;3.0412,7.0202,0;6.3271,8.8414,0;5.8284,9.7081,0;6.5111,9.5241,0;4.9616,9.2094,0;5.4604,8.3426,0;

Duplicates CHEMBL5193041

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193041.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193041.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193041.sdf

Formula	C₂₁H₁₈O₂
MW	302.37
InChIKey	IYEWMPXGCVXIKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
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	5.5
logP	4.9833
PSA	26.3
MR	93.0515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.00551
PM7_Total_Energy_ev	-3412.01001
PM7_Electronic_Energy_ev	-24300.56814
PM7_Dipole_Debye	3.18698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	347.75
PM7_COSMO_Volue_cubic_ang	376.26
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.9707292046698286
OPENEYE_Name	[4-(3-ethoxyphenyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)c3cccc(c3)OCC
Canonical_SMILES	CCOc1cccc(c1)c1ccc(cc1)C(=O)c1ccccc1
InChI	1/C21H18O2/c1-2-23-20-10-6-9-19(15-20)16-11-13-18(14-12-16)21(22)17-7-4-3-5-8-17/h3-15H,2H2,1H3
InChI_3D	1S/C21H18O2/c1-2-23-20-10-6-9-19(15-20)16-11-13-18(14-12-16)21(22)17-7-4-3-5-8-17/h3-15H,2H2,1H3
AuxInfo	1/0/N:20,21,1,2,3,4,8,9,5,12,6,7,10,11,13,14,16,17,15,18,19,22,23/E:(4,5)(7,8)(11,12)(13,14)/rA:41nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;s6d7;s5d13s14;d8s9;s10d11;d12s13;s16s17;;s20;d19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;5.2081,5.7631,0;4.3399,5.2668,0;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;5.2096,6.7683,0;3.4746,6.7708,0;2.6071,5.2656,0;3.4731,5.7656,0;0,2.0104,0;.866,4.2604,0;4.3428,7.2772,0;0,3.7604,0;6.0778,9.2747,0;5.211,8.776,0;-.866,4.2604,0;4.3443,8.2772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6404,5.5118,0;4.3392,4.7668,0;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;5.6437,7.0164,0;3.0412,7.0202,0;6.3271,8.8414,0;5.8284,9.7081,0;6.5111,9.5241,0;4.9616,9.2094,0;5.4604,8.3426,0;
Duplicates	CHEMBL5193041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193041.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193041.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193041.sdf