CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110068_m2 (10856)

Formula C₁₄H₁₁O₂

MW 211.24

InChIKey VLQLJPWPRYUYMK-WESYNRRONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.9807

PSA 37.3

MR 63.4228

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.48206

PM7_Total_Energy_ev -2460.25593

PM7_Electronic_Energy_ev -14353.89275

PM7_Dipole_Debye 16.83594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.638

PM7_LUMO_Energy_ev 2.236

PM7_COSMO_Area_square_ang 246.66

PM7_COSMO_Volue_cubic_ang 262.75

PM7_Electron_Affinity_ev -2.236

PM7_Ionization_Energy_ev 4.638

PM7_Energy_Gap_ev 6.874

PM7_Global_Hardness_ev 3.437

PM7_Global_Softness_ev 0.2909514111143439

PM7_Chemical_Potential_ev -1.201

PM7_Electronigativity_ev 1.201

PM7_Back_Donation_Energy_ev -0.85925

PM7_Electrophilicity_ev 0.2098343031713704

OPENEYE_Name 2-(3-phenylphenyl)acetate

SMILES c1ccc(cc1)c2cccc(c2)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1cccc(c1)c1ccccc1

InChI 1/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)/p-1/fC14H11O2/q-1

InChI_3D 1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,14,12,10,11,13,15,16/E:(2,3)(6,7)(15,16)/F:m/E:m/rA:27nCCCCCCCCCCCCCCO-OHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;s12s13;s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;2.6049,5.5219,0;1.7396,5.0207,0;2.6034,6.5219,0;3.4716,5.0232,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.4889,5.4533,0;1.9902,4.588,0;

Duplicates CHEMBL110068_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110068_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110068_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110068_m2.sdf

Formula	C₁₄H₁₁O₂
MW	211.24
InChIKey	VLQLJPWPRYUYMK-WESYNRRONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.9807
PSA	37.3
MR	63.4228
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.48206
PM7_Total_Energy_ev	-2460.25593
PM7_Electronic_Energy_ev	-14353.89275
PM7_Dipole_Debye	16.83594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.638
PM7_LUMO_Energy_ev	2.236
PM7_COSMO_Area_square_ang	246.66
PM7_COSMO_Volue_cubic_ang	262.75
PM7_Electron_Affinity_ev	-2.236
PM7_Ionization_Energy_ev	4.638
PM7_Energy_Gap_ev	6.874
PM7_Global_Hardness_ev	3.437
PM7_Global_Softness_ev	0.2909514111143439
PM7_Chemical_Potential_ev	-1.201
PM7_Electronigativity_ev	1.201
PM7_Back_Donation_Energy_ev	-0.85925
PM7_Electrophilicity_ev	0.2098343031713704
OPENEYE_Name	2-(3-phenylphenyl)acetate
SMILES	c1ccc(cc1)c2cccc(c2)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cccc(c1)c1ccccc1
InChI	1/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)/p-1/fC14H11O2/q-1
InChI_3D	1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,14,12,10,11,13,15,16/E:(2,3)(6,7)(15,16)/F:m/E:m/rA:27nCCCCCCCCCCCCCCO-OHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;s12s13;s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;2.6049,5.5219,0;1.7396,5.0207,0;2.6034,6.5219,0;3.4716,5.0232,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.4889,5.4533,0;1.9902,4.588,0;
Duplicates	CHEMBL110068_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110068_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110068_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110068_m2.sdf