CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103831 (3942)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey WNAFVJVEADYQAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 3.57

logP 3.1402

PSA 26.3

MR 63.1575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.87224

PM7_Total_Energy_ev -2471.63244

PM7_Electronic_Energy_ev -15361.45265

PM7_Dipole_Debye 2.15475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 239.43

PM7_COSMO_Volue_cubic_ang 264.4

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.7588872819606975

OPENEYE_Name methyl 2-phenylbenzoate

SMILES c1ccc(cc1)c2ccccc2C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1c1ccccc1

InChI 1/C14H12O2/c1-16-14(15)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3

InChI_3D 1S/C14H12O2/c1-16-14(15)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16/E:(3,4)(7,8)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;;d13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,5.2605,0;.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;.872,4.2604,0;-.8631,5.2655,0;0,2.0104,0;0,3.7604,0;-.872,4.2604,0;-1.7395,3.763,0;-3.4715,3.7681,0;-1.7424,2.763,0;-2.604,4.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,5.5092,0;.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,4.0098,0;-1.2946,5.5181,0;-3.7202,4.2018,0;-3.2228,3.3343,0;-3.9052,3.5194,0;

Duplicates CHEMBL103831

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103831.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	WNAFVJVEADYQAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	3.57
logP	3.1402
PSA	26.3
MR	63.1575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.87224
PM7_Total_Energy_ev	-2471.63244
PM7_Electronic_Energy_ev	-15361.45265
PM7_Dipole_Debye	2.15475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	239.43
PM7_COSMO_Volue_cubic_ang	264.4
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.7588872819606975
OPENEYE_Name	methyl 2-phenylbenzoate
SMILES	c1ccc(cc1)c2ccccc2C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1c1ccccc1
InChI	1/C14H12O2/c1-16-14(15)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
InChI_3D	1S/C14H12O2/c1-16-14(15)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,15,16/E:(3,4)(7,8)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;;d13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,5.2605,0;.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;.872,4.2604,0;-.8631,5.2655,0;0,2.0104,0;0,3.7604,0;-.872,4.2604,0;-1.7395,3.763,0;-3.4715,3.7681,0;-1.7424,2.763,0;-2.604,4.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,5.5092,0;.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,4.0098,0;-1.2946,5.5181,0;-3.7202,4.2018,0;-3.2228,3.3343,0;-3.9052,3.5194,0;
Duplicates	CHEMBL103831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103831.sdf