CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31598 (9592)

Formula C₁₆H₁₆O₂

MW 240.3

InChIKey NPPJLSILDPVHCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

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 0

XLogP3 0

XLogP 4.05

logP 3.4592

PSA 26.3

MR 72.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.41678

PM7_Total_Energy_ev -2771.80976

PM7_Electronic_Energy_ev -17525.45489

PM7_Dipole_Debye 2.01612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 290.84

PM7_COSMO_Volue_cubic_ang 304.16

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 2.4889299214806506

OPENEYE_Name ethyl 2-(4-phenylphenyl)acetate

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cc1ccc(cc1)c1ccccc1

InChI 1/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

InChI_3D 1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

AuxInfo 1/0/N:14,16,1,2,3,4,5,8,9,6,7,15,12,10,11,13,17,18/E:(4,5)(6,7)(8,9)(10,11)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12s13;s14;d13;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.0208,0;-.866,9.5208,0;0,6.0208,0;-.866,8.5208,0;.866,7.5208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.366,9.5208,0;-1.366,9.5208,0;-.866,10.0208,0;-.5,6.0208,0;.5,6.0208,0;-.366,8.5208,0;-1.366,8.5208,0;

Duplicates ChEBI31598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31598.sdf

Formula	C₁₆H₁₆O₂
MW	240.3
InChIKey	NPPJLSILDPVHCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
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	0
XLogP3	0
XLogP	4.05
logP	3.4592
PSA	26.3
MR	72.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.41678
PM7_Total_Energy_ev	-2771.80976
PM7_Electronic_Energy_ev	-17525.45489
PM7_Dipole_Debye	2.01612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	290.84
PM7_COSMO_Volue_cubic_ang	304.16
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	2.4889299214806506
OPENEYE_Name	ethyl 2-(4-phenylphenyl)acetate
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1ccc(cc1)c1ccccc1
InChI	1/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChI_3D	1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
AuxInfo	1/0/N:14,16,1,2,3,4,5,8,9,6,7,15,12,10,11,13,17,18/E:(4,5)(6,7)(8,9)(10,11)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12s13;s14;d13;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.0208,0;-.866,9.5208,0;0,6.0208,0;-.866,8.5208,0;.866,7.5208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.366,9.5208,0;-1.366,9.5208,0;-.866,10.0208,0;-.5,6.0208,0;.5,6.0208,0;-.366,8.5208,0;-1.366,8.5208,0;
Duplicates	ChEBI31598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31598.sdf