CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191129 (104991)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey NQSMEZJWJJVYOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.7042

PSA 43.37

MR 67.596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.31427

PM7_Total_Energy_ev -2889.46979

PM7_Electronic_Energy_ev -18746.69355

PM7_Dipole_Debye 4.44952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 254.54

PM7_COSMO_Volue_cubic_ang 290.48

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 3.2226899252500822

OPENEYE_Name methyl 2-benzoylbenzoate

SMILES c1ccc(cc1)C(=O)c2ccccc2C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1C(=O)c1ccccc1

InChI 1/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3

InChI_3D 1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18/E:(3,4)(7,8)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;;d13;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2507,3.8802,0;3.2565,4.8802,0;-.8675,1.5027,0;.8675,1.5027,0;2.3846,3.3802,0;2.3875,5.3854,0;0,2.0104,0;1.5155,3.8854,0;1.5126,4.8905,0;0,3.0104,0;-.0004,5.77,0;.8701,7.2674,0;-.866,3.5104,0;-.8679,5.2726,0;.0026,6.77,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6829,3.6289,0;3.6906,5.1283,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3838,2.8802,0;2.3904,5.8854,0;.6213,7.7012,0;1.1188,6.8337,0;1.3038,7.5162,0;

Duplicates ChEBI191129

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191129.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	NQSMEZJWJJVYOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.7042
PSA	43.37
MR	67.596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.31427
PM7_Total_Energy_ev	-2889.46979
PM7_Electronic_Energy_ev	-18746.69355
PM7_Dipole_Debye	4.44952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	254.54
PM7_COSMO_Volue_cubic_ang	290.48
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	3.2226899252500822
OPENEYE_Name	methyl 2-benzoylbenzoate
SMILES	c1ccc(cc1)C(=O)c2ccccc2C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1C(=O)c1ccccc1
InChI	1/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
InChI_3D	1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18/E:(3,4)(7,8)/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;;d13;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2507,3.8802,0;3.2565,4.8802,0;-.8675,1.5027,0;.8675,1.5027,0;2.3846,3.3802,0;2.3875,5.3854,0;0,2.0104,0;1.5155,3.8854,0;1.5126,4.8905,0;0,3.0104,0;-.0004,5.77,0;.8701,7.2674,0;-.866,3.5104,0;-.8679,5.2726,0;.0026,6.77,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6829,3.6289,0;3.6906,5.1283,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3838,2.8802,0;2.3904,5.8854,0;.6213,7.7012,0;1.1188,6.8337,0;1.3038,7.5162,0;
Duplicates	ChEBI191129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191129.sdf