CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193411 (106753)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey VCYWCSZLXMMLLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.9811

PSA 35.53

MR 73.286

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.37096

PM7_Total_Energy_ev -3066.54424

PM7_Electronic_Energy_ev -19304.44453

PM7_Dipole_Debye 2.94865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 304.11

PM7_COSMO_Volue_cubic_ang 319.79

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 2.2770001098418278

OPENEYE_Name (4-methoxyphenyl)methyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)COC(=O)Cc1ccccc1

InChI 1/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

InChI_3D 1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,17,18,19/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s13;s11;d13;s12s14;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;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;0,2.0104,0;-.866,6.5104,0;-.866,8.5208,0;0,4.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,5.5104,0;.866,4.5104,0;-.866,9.5208,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.9821,9.5878,0;-1.4821,10.4538,0;-2.1651,10.2708,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;

Duplicates ChEBI193411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193411.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	VCYWCSZLXMMLLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.9811
PSA	35.53
MR	73.286
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.37096
PM7_Total_Energy_ev	-3066.54424
PM7_Electronic_Energy_ev	-19304.44453
PM7_Dipole_Debye	2.94865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	304.11
PM7_COSMO_Volue_cubic_ang	319.79
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	2.2770001098418278
OPENEYE_Name	(4-methoxyphenyl)methyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)COC(=O)Cc1ccccc1
InChI	1/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChI_3D	1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,17,18,19/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s13;s11;d13;s12s14;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;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;0,2.0104,0;-.866,6.5104,0;-.866,8.5208,0;0,4.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,5.5104,0;.866,4.5104,0;-.866,9.5208,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.9821,9.5878,0;-1.4821,10.4538,0;-2.1651,10.2708,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;
Duplicates	ChEBI193411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193411.sdf