CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103936 (4053)

Formula C₁₈H₁₄O₂

MW 262.31

InChIKey SKSUKRWKVAZHJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 4.62

logP 4.2934

PSA 26.3

MR 80.6635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.11881

PM7_Total_Energy_ev -2989.7851

PM7_Electronic_Energy_ev -20784.99245

PM7_Dipole_Debye 2.09614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 284.72

PM7_COSMO_Volue_cubic_ang 322.98

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.9120957642142584

OPENEYE_Name methyl 2-(2-naphthyl)benzoate

SMILES c1ccc2cc(ccc2c1)c3ccccc3C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1c1ccc2c(c1)cccc2

InChI 1/C18H14O2/c1-20-18(19)17-9-5-4-8-16(17)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3

InChI_3D 1S/C18H14O2/c1-20-18(19)17-9-5-4-8-16(17)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,8,10,7,9,11,12,13,14,15,16,17,19,20/rA:34nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8s14;d10s15;s16;;d17;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;/rC:;0,1.0057,0;5.8515,3.3888,0;6.7206,2.8941,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.9856,2.8885,0;3.4748,.0022,0;6.7238,1.8889,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.9888,1.8833,0;5.8579,1.3784,0;5.8612,.3784,0;6.732,-1.1188,0;4.9967,-.1244,0;6.7288,-.1188,0;-.4327,-.2506,0;-.4337,1.2544,0;5.8499,3.8888,0;7.1524,3.1461,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.5521,3.1377,0;3.9078,-.2479,0;7.1583,1.6416,0;2.5999,2.0124,0;7.232,-1.1172,0;6.232,-1.1204,0;6.7336,-1.6188,0;

Duplicates CHEMBL103936

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103936.sdf

Formula	C₁₈H₁₄O₂
MW	262.31
InChIKey	SKSUKRWKVAZHJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	4.62
logP	4.2934
PSA	26.3
MR	80.6635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.11881
PM7_Total_Energy_ev	-2989.7851
PM7_Electronic_Energy_ev	-20784.99245
PM7_Dipole_Debye	2.09614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	284.72
PM7_COSMO_Volue_cubic_ang	322.98
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.9120957642142584
OPENEYE_Name	methyl 2-(2-naphthyl)benzoate
SMILES	c1ccc2cc(ccc2c1)c3ccccc3C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1c1ccc2c(c1)cccc2
InChI	1/C18H14O2/c1-20-18(19)17-9-5-4-8-16(17)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3
InChI_3D	1S/C18H14O2/c1-20-18(19)17-9-5-4-8-16(17)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,8,10,7,9,11,12,13,14,15,16,17,19,20/rA:34nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8s14;d10s15;s16;;d17;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;/rC:;0,1.0057,0;5.8515,3.3888,0;6.7206,2.8941,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.9856,2.8885,0;3.4748,.0022,0;6.7238,1.8889,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.9888,1.8833,0;5.8579,1.3784,0;5.8612,.3784,0;6.732,-1.1188,0;4.9967,-.1244,0;6.7288,-.1188,0;-.4327,-.2506,0;-.4337,1.2544,0;5.8499,3.8888,0;7.1524,3.1461,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.5521,3.1377,0;3.9078,-.2479,0;7.1583,1.6416,0;2.5999,2.0124,0;7.232,-1.1172,0;6.232,-1.1204,0;6.7336,-1.6188,0;
Duplicates	CHEMBL103936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103936.sdf